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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-23.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:05:39 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 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: 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 1.15000000 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 1.1500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
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: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.071650 0.000000 1.000000 0.000000
IC 14.071650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35914.69 MHz ( 1.197985 cm-1)
@ Nuclear repulsion energy : 35.217391304348 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 2.42 seconds
Total CPU time used in HERMIT: 2.61 seconds
Total wall time used in HERMIT: 0.66 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
-26.389348 -1.901557 -0.775682
Huckel EHT eigenvalues for symmetry : 2
-0.830088
Huckel EHT eigenvalues for symmetry : 3
-0.830088
Huckel EHT eigenvalues for symmetry : 5
-26.390474 -1.405894 -0.507444
Huckel EHT eigenvalues for symmetry : 6
-0.629912
Huckel EHT eigenvalues for symmetry : 7
-0.629912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:05:40 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 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -198.540293411 2.84D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998726
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.745987656 6.23D-01 -2.06D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995453
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.758065016 1.34D-01 -1.21D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999087
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.759175826 4.56D-02 -1.11D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997726
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.759272153 7.50D-03 -9.63D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998114
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.759275009 8.87D-04 -2.86D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998061
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.759275063 1.05D-04 -5.41D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998064
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.759275063 1.02D-05 -7.77D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998064
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.759275063 9.18D-07 -7.96D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.759275063481 9.18D-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 -26.40749452 -1.89778758 -0.83073105 0.45818365 0.63454245
1.39066385 1.94317180 2.02349668 2.51598866 4.07606770
4.47491901 5.05924523 5.19342003 5.20945106 6.71110399
10.59342031 11.19881465 11.88297289 11.92814956 14.68109613
14.87276799 14.89873630 15.08994223
2 B3u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737
4.31536189 5.12372649 5.58521936 11.22466521 11.62269064
14.32438890 14.74499045 15.09591861 15.79509196 31.13811241
33.84392204
3 B2u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737
4.31536189 5.12372649 5.58521936 11.22466521 11.62269064
14.32438890 14.74499045 15.09591861 15.79509196 31.13811241
33.84392204
4 B1g 1.39066385 4.07606770 5.19342003 11.19881465 11.88297289
14.87276799 15.08994223 31.17651511
5 B1u -26.40707298 -1.43467599 0.26204956 0.57028344 0.94004617
1.79298449 1.99060827 2.40349517 3.80324888 4.86233161
5.17822197 5.35965250 5.47710399 6.76363383 8.31253402
11.44244084 11.93719585 12.90647443 13.28664825 14.41091696
14.93827909 15.63033113
6 B2g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542
5.23585568 5.55739880 6.59658459 12.13201871 13.62807547
14.39667270 15.24886073 15.46173257 16.76400099 31.78156469
34.27311989
7 B3g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542
5.23585568 5.55739880 6.59658459 12.13201871 13.62807547
14.39667270 15.24886073 15.46173257 16.76400099 31.78156469
34.27311989
8 Au 1.79298449 5.17822197 5.47710399 11.93719585 12.90647443
14.93827909 15.63033113 31.42189187
E(LUMO) : 0.26204956 au (symmetry 5)
- E(HOMO) : -0.61722814 au (symmetry 7)
------------------------------------------
gap : 0.87927771 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.592 0.319
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.759275063481
@ Nuclear repulsion: 35.217391304348
@ Electronic energy: -233.976666367829
@ Final gradient norm: 0.000000918244
Date and time (Linux) : Wed Jan 22 20:05:40 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 0.7083 -0.0075 0.0036 0.0869 -0.0173 -0.0000 0.2046
2 F :s 0.0049 0.6283 0.2112 0.0605 -0.0375 -0.0000 1.1640
3 F :s -0.0001 0.0039 -0.0173 -0.8727 0.2244 -0.0000 -2.1113
4 F :s -0.0016 -0.0063 0.0103 0.0604 -0.0155 0.0000 2.1756
5 F :s -0.0019 -0.0552 0.1525 3.0840 -0.4421 0.0000 3.4068
6 F :pz -0.0066 -0.1471 0.6447 -0.1180 -0.1908 0.0000 -0.0497
7 F :pz 0.0033 -0.0107 -0.0037 0.1069 0.5723 -0.0000 -0.5115
8 F :pz 0.0040 0.0211 0.0108 -0.5434 -2.6056 0.0000 2.0668
9 F :pz 0.0015 0.0262 -0.0379 0.2689 1.4298 -0.0000 -0.6171
10 F :dxx -0.0005 0.0010 0.0009 -0.0316 0.0055 -0.0041 -0.0705
11 F :dyy -0.0005 0.0010 0.0009 -0.0316 0.0055 0.0041 -0.0705
12 F :dzz -0.0001 0.0027 -0.0031 -0.0321 0.0094 0.0000 -0.0644
13 F :dxx 0.0011 -0.0023 0.0004 -0.0587 0.0119 -0.0263 -0.1629
14 F :dyy 0.0011 -0.0023 0.0004 -0.0587 0.0119 0.0263 -0.1629
15 F :dzz -0.0007 0.0030 -0.0066 -0.0640 0.0243 -0.0000 -0.1271
16 F :dxx 0.0000 0.0009 -0.0084 -0.5762 0.1604 -0.3357 -1.3174
17 F :dyy 0.0000 0.0009 -0.0084 -0.5762 0.1604 0.3357 -1.3174
18 F :dzz 0.0001 0.0096 -0.0270 -0.5783 0.1478 -0.0000 -0.9386
19 F :fxxz -0.0001 0.0004 -0.0005 0.0029 0.0140 0.0000 -0.0093
20 F :fyyz -0.0001 0.0004 -0.0005 0.0029 0.0140 -0.0000 -0.0093
21 F :fzzz -0.0001 -0.0004 0.0009 0.0033 0.0111 0.0000 -0.0078
22 F :fxxz -0.0002 -0.0010 -0.0032 0.0529 0.2784 0.0063 -0.2349
23 F :fyyz -0.0002 -0.0010 -0.0032 0.0529 0.2784 -0.0063 -0.2349
24 F :fzzz -0.0002 -0.0046 0.0019 0.0573 0.2690 -0.0000 -0.2234
25 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 0.0069 -0.0228
26 F :g500 -0.0003 0.0005 -0.0001 -0.0213 0.0047 -0.0000 -0.0456
27 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 0.0069 -0.0501
28 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 -0.0069 -0.0228
29 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 -0.0069 -0.0501
30 F :g500 0.0000 0.0009 -0.0010 -0.0108 0.0043 0.0000 -0.0288
Orbital 8 9 10 11 12 13
1 F :s -0.1081 0.0304 -0.0000 -0.0533 0.4034 -0.0000
2 F :s -0.6938 0.2429 0.0000 0.1304 0.8964 -0.0000
3 F :s 0.9743 -0.4385 0.0000 1.0664 -5.5439 -0.0000
4 F :s -1.3839 1.3503 -0.0000 -2.1920 9.0971 0.0000
5 F :s -1.1928 -0.1810 0.0000 -0.1417 2.9034 0.0000
6 F :pz -0.3774 -0.5199 -0.0000 -0.6487 -0.1770 0.0000
7 F :pz -1.1695 -1.4953 0.0000 0.4123 0.0227 -0.0000
8 F :pz 5.2013 5.5543 -0.0000 -1.2871 -0.3355 0.0000
9 F :pz -0.9643 -0.2699 -0.0000 0.0914 0.0158 -0.0000
10 F :dxx 0.0320 -0.0120 0.0045 0.0587 -0.1623 0.0735
11 F :dyy 0.0320 -0.0120 -0.0045 0.0587 -0.1623 -0.0735
12 F :dzz 0.0356 -0.0046 -0.0000 -0.0344 -0.1881 0.0000
13 F :dxx 0.0534 -0.0052 -0.0094 0.0751 -0.4095 0.0204
14 F :dyy 0.0534 -0.0052 0.0094 0.0751 -0.4095 -0.0204
15 F :dzz 0.1054 -0.0897 0.0000 0.0976 -0.4235 -0.0000
16 F :dxx 0.3249 0.0712 -0.0711 0.0187 -1.4893 -0.2258
17 F :dyy 0.3249 0.0712 0.0711 0.0187 -1.4893 0.2258
18 F :dzz 0.8089 -0.5508 0.0000 0.4976 -1.4525 -0.0000
19 F :fxxz -0.0251 -0.0236 0.0301 0.0131 0.0072 -0.0023
20 F :fyyz -0.0251 -0.0236 -0.0301 0.0131 0.0072 0.0023
21 F :fzzz -0.0233 -0.0215 0.0000 0.0134 0.0088 0.0000
22 F :fxxz -0.5581 -0.6418 -0.3322 0.1786 0.0138 0.0135
23 F :fyyz -0.5581 -0.6418 0.3322 0.1786 0.0138 -0.0135
24 F :fzzz -0.5494 -0.6622 0.0000 0.3115 0.1131 -0.0000
25 F :g500 0.0145 -0.0106 0.0041 0.0304 -0.0570 0.0474
26 F :g500 0.0290 -0.0211 0.0000 0.0607 -0.1140 -0.0000
27 F :g500 0.0180 0.0025 0.0088 -0.0094 -0.1268 0.0533
28 F :g500 0.0145 -0.0106 -0.0041 0.0304 -0.0570 -0.0474
29 F :g500 0.0180 0.0025 -0.0088 -0.0094 -0.1268 -0.0533
30 F :g500 0.0044 0.0066 -0.0000 -0.0292 -0.0758 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664
2 F :px -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526
3 F :px 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812
4 F :px -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531
5 F :dxz -0.0030 0.0019 0.0093 0.0006 0.0647 -0.0000 0.0304
6 F :dxz -0.0039 -0.0001 0.0673 0.0190 -0.0147 -0.0000 0.0081
7 F :dxz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161
8 F :fxxx -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701
9 F :fxyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701
10 F :fxzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780
11 F :fxxx -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441
12 F :fxyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441
13 F :fxzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243
14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165
15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165
16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193
Orbital 8 9 10 11
1 F :px -0.0119 -0.1004 -0.0000 5.3174
2 F :px 0.0637 -0.0376 0.0000 -2.5285
3 F :px -0.3335 0.8002 0.0000 -5.7788
4 F :px 0.0033 -0.0375 0.0000 -1.0861
5 F :dxz -0.1481 -0.0290 0.0000 -0.0227
6 F :dxz 0.0412 0.6074 -0.0000 0.3213
7 F :dxz 0.4363 -0.0551 -0.0000 -0.0013
8 F :fxxx 0.0007 -0.0317 -0.0025 0.0409
9 F :fxyy 0.0007 -0.0317 0.0075 0.0409
10 F :fxzz 0.0216 0.0483 0.0000 0.0558
11 F :fxxx 0.1359 -0.0954 -0.0054 0.5667
12 F :fxyy 0.1359 -0.0954 0.0162 0.5667
13 F :fxzz -0.1793 -0.1586 -0.0000 0.5410
14 F :g500 -0.0861 0.0916 -0.1428 -0.0441
15 F :g500 -0.0861 0.0916 0.4284 -0.0441
16 F :g500 -0.1140 -0.2609 0.0000 -0.0322
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664
2 F :py -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526
3 F :py 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812
4 F :py -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531
5 F :dyz -0.0030 0.0019 0.0093 0.0006 0.0647 0.0000 0.0304
6 F :dyz -0.0039 -0.0001 0.0673 0.0190 -0.0147 0.0000 0.0081
7 F :dyz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161
8 F :fxxy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701
9 F :fyyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701
10 F :fyzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780
11 F :fxxy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441
12 F :fyyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441
13 F :fyzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243
14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165
15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165
16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193
Orbital 8 9 10 11
1 F :py -0.0119 -0.1004 -0.0000 5.3174
2 F :py 0.0637 -0.0376 0.0000 -2.5285
3 F :py -0.3335 0.8002 0.0000 -5.7788
4 F :py 0.0033 -0.0375 0.0000 -1.0861
5 F :dyz -0.1481 -0.0290 0.0000 -0.0227
6 F :dyz 0.0412 0.6074 -0.0000 0.3213
7 F :dyz 0.4363 -0.0551 -0.0000 -0.0013
8 F :fxxy 0.0007 -0.0317 0.0075 0.0409
9 F :fyyy 0.0007 -0.0317 -0.0025 0.0409
10 F :fyzz 0.0216 0.0483 0.0000 0.0558
11 F :fxxy 0.1359 -0.0954 0.0162 0.5667
12 F :fyyy 0.1359 -0.0954 -0.0054 0.5667
13 F :fyzz -0.1793 -0.1586 -0.0000 0.5410
14 F :g500 -0.0861 0.0916 0.4284 -0.0441
15 F :g500 -0.0861 0.0916 -0.1428 -0.0441
16 F :g500 -0.1140 -0.2609 0.0000 -0.0322
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0081 -0.0091 0.1471 -0.0076 0.0000 -0.1781 -0.0414
2 F :dxy 0.0526 0.0189 0.0407 -0.0913 -0.0000 3.8854 1.0329
3 F :dxy 0.6715 0.1422 -0.4517 -0.0073 -0.0000 0.1065 -0.0013
4 F :fxyz -0.0001 -0.0602 -0.0045 0.0020 0.0000 -0.2109 0.7815
5 F :fxyz -0.0126 0.6643 0.0270 0.0731 0.0000 0.0850 -0.3035
6 F :g500 -0.0137 -0.0083 0.0949 -0.0648 -0.2039 -0.4953 -0.1286
7 F :g500 -0.0137 -0.0083 0.0949 -0.0648 0.2039 -0.4953 -0.1286
8 F :g500 -0.0139 -0.0175 0.1066 0.4551 0.0000 -0.4717 -0.1434
Orbital 8
1 F :dxy -3.7854
2 F :dxy 15.3347
3 F :dxy -0.4279
6 F :g500 -1.6353
7 F :g500 -1.6353
8 F :g500 -1.6440
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0038 0.0025 -0.0307 0.0968 -0.0000 -0.0915
2 F :s 0.0047 0.6999 -0.3019 -0.1210 0.1402 -0.0000 -0.5202
3 F :s -0.0001 0.0076 0.0229 0.1488 -1.3196 -0.0000 0.5298
4 F :s -0.0011 0.0082 0.0395 -0.0380 -1.2186 0.0000 -0.2721
5 F :s -0.0013 0.0247 -1.3697 0.9756 11.6043 0.0000 1.1201
6 F :pz -0.0063 0.1462 0.6010 0.5450 0.0739 -0.0000 -0.7483
7 F :pz 0.0037 -0.0011 0.0701 -0.1894 -0.1046 0.0000 -0.4038
8 F :pz 0.0012 -0.0221 -0.3414 1.0498 0.5068 0.0000 1.8998
9 F :pz 0.0012 -0.0200 1.0901 -1.7532 -3.4573 0.0000 -1.3510
10 F :dxx -0.0005 0.0023 -0.0022 0.0074 -0.0384 -0.0023 0.0218
11 F :dyy -0.0005 0.0023 -0.0022 0.0074 -0.0384 0.0023 0.0218
12 F :dzz -0.0001 0.0003 -0.0018 0.0158 -0.0348 -0.0000 0.0425
13 F :dxx 0.0011 -0.0003 -0.0027 0.0161 -0.0882 -0.0390 0.0510
14 F :dyy 0.0011 -0.0003 -0.0027 0.0161 -0.0882 0.0390 0.0510
15 F :dzz -0.0009 -0.0010 0.0177 -0.0216 -0.1277 -0.0000 -0.0365
16 F :dxx 0.0000 0.0054 0.0424 0.0416 -1.1614 -0.4190 0.1572
17 F :dyy 0.0000 0.0054 0.0424 0.0416 -1.1614 0.4190 0.1572
18 F :dzz 0.0006 -0.0008 -0.0349 0.3552 -0.9622 0.0000 1.3086
19 F :fxxz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 0.0003 -0.0289
20 F :fyyz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 -0.0003 -0.0289
21 F :fzzz -0.0001 0.0003 0.0028 -0.0065 -0.0014 0.0000 -0.0163
22 F :fxxz 0.0001 0.0009 0.0420 -0.1107 -0.0448 -0.0052 -0.2571
23 F :fyyz 0.0001 0.0009 0.0420 -0.1107 -0.0448 0.0052 -0.2571
24 F :fzzz -0.0000 0.0017 0.0578 -0.1597 -0.0837 -0.0000 -0.3974
25 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 0.0089 0.0074
26 F :g500 -0.0003 0.0009 -0.0001 0.0041 -0.0275 -0.0000 0.0147
27 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 0.0078 0.0119
28 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 -0.0089 0.0074
29 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 -0.0078 0.0119
30 F :g500 0.0000 0.0001 -0.0013 0.0069 -0.0100 0.0000 0.0171
Orbital 8 9 10 11 12
1 F :s -0.2151 0.0499 0.0258 0.0000 0.3915
2 F :s -1.2463 0.2475 -0.0046 0.0000 0.8677
3 F :s 2.7971 -1.1903 0.8943 0.0000 -6.6304
4 F :s -1.3628 -0.4932 -1.5717 -0.0000 9.5385
5 F :s -11.7186 -0.3033 -3.9893 0.0000 8.7246
6 F :pz 0.1213 0.2500 -0.2169 0.0000 -0.1669
7 F :pz 0.0955 -4.7636 0.0525 -0.0000 0.1944
8 F :pz -0.3428 19.5040 -1.3864 0.0000 -1.1797
9 F :pz 2.6925 0.1794 1.7266 -0.0000 -1.4953
10 F :dxx 0.0788 -0.0275 -0.0116 -0.0534 -0.1641
11 F :dyy 0.0788 -0.0275 -0.0116 0.0534 -0.1641
12 F :dzz 0.0617 -0.0014 -0.0003 0.0000 -0.1857
13 F :dxx 0.2075 -0.0590 0.0006 -0.0101 -0.4828
14 F :dyy 0.2075 -0.0590 0.0006 0.0101 -0.4828
15 F :dzz 0.2430 -0.1823 0.3411 0.0000 -0.6202
16 F :dxx 2.0870 -0.4931 0.6077 0.1289 -2.2966
17 F :dyy 2.0870 -0.4931 0.6077 -0.1289 -2.2966
18 F :dzz 1.2369 -3.1695 -0.9297 -0.0000 -1.5739
19 F :fxxz 0.0053 -0.0220 0.0688 -0.0216 0.0071
20 F :fyyz 0.0053 -0.0220 0.0688 0.0216 0.0071
21 F :fzzz -0.0002 -0.0274 0.0401 -0.0000 0.0133
22 F :fxxz 0.0380 -1.7085 0.3920 0.2975 0.1514
23 F :fyyz 0.0380 -1.7085 0.3920 -0.2975 0.1514
24 F :fzzz 0.1236 -1.7756 0.7668 -0.0000 0.0267
25 F :g500 0.0279 -0.0179 -0.0000 -0.0347 -0.0614
26 F :g500 0.0559 -0.0358 -0.0001 0.0000 -0.1227
27 F :g500 0.0604 -0.0049 0.0214 -0.0276 -0.1419
28 F :g500 0.0279 -0.0179 -0.0000 0.0347 -0.0614
29 F :g500 0.0604 -0.0049 0.0214 0.0276 -0.1419
30 F :g500 0.0217 0.0136 -0.0112 0.0000 -0.0634
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304
2 F :px -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229
3 F :px -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912
4 F :px 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540
5 F :dxz 0.0002 0.0020 0.0017 0.0093 -0.0000 0.0510 0.1679
6 F :dxz 0.0002 0.0053 0.0593 -0.0977 0.0000 0.0303 -0.0025
7 F :dxz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094
8 F :fxxx 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179
9 F :fxyy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179
10 F :fxzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351
11 F :fxxx 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943
12 F :fxyy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943
13 F :fxzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986
14 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120
15 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120
16 F :g500 0.0002 0.0005 -0.0092 0.0198 -0.0000 0.0260 0.0909
Orbital 8 9 10 11
1 F :px -0.0471 0.0000 1.5642 4.9530
2 F :px -0.6744 -0.0000 -0.6650 -2.2838
3 F :px 2.4283 -0.0000 -1.8867 -5.7101
4 F :px 0.1168 -0.0000 -0.4054 -0.8650
5 F :dxz -0.0122 0.0000 -0.0767 0.0481
6 F :dxz -0.0329 -0.0000 1.6333 -1.2166
7 F :dxz -1.2461 -0.0000 0.3913 -0.1562
8 F :fxxx 0.0143 0.0072 0.0450 0.0279
9 F :fxyy 0.0143 -0.0216 0.0450 0.0279
10 F :fxzz -0.0487 -0.0000 -0.1236 0.0866
11 F :fxxx -0.3808 0.0024 0.1832 0.5582
12 F :fxyy -0.3808 -0.0072 0.1832 0.5582
13 F :fxzz 0.6194 0.0000 0.0077 0.6266
14 F :g500 -0.0030 -0.1457 -0.3485 0.1834
15 F :g500 -0.0030 0.4372 -0.3485 0.1834
16 F :g500 0.0157 0.0000 -0.0057 0.1111
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304
2 F :py -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229
3 F :py -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912
4 F :py 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540
5 F :dyz 0.0002 0.0020 0.0017 0.0093 0.0000 0.0510 0.1679
6 F :dyz 0.0002 0.0053 0.0593 -0.0977 -0.0000 0.0303 -0.0025
7 F :dyz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094
8 F :fxxy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179
9 F :fyyy 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179
10 F :fyzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351
11 F :fxxy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943
12 F :fyyy 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943
13 F :fyzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986
14 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120
15 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120
16 F :g500 0.0002 0.0005 -0.0092 0.0198 0.0000 0.0260 0.0909
Orbital 8 9 10 11
1 F :py -0.0471 0.0000 1.5642 4.9530
2 F :py -0.6744 -0.0000 -0.6650 -2.2838
3 F :py 2.4283 -0.0000 -1.8867 -5.7101
4 F :py 0.1168 -0.0000 -0.4054 -0.8650
5 F :dyz -0.0122 0.0000 -0.0767 0.0481
6 F :dyz -0.0329 -0.0000 1.6333 -1.2166
7 F :dyz -1.2461 -0.0000 0.3913 -0.1562
8 F :fxxy 0.0143 -0.0216 0.0450 0.0279
9 F :fyyy 0.0143 0.0072 0.0450 0.0279
10 F :fyzz -0.0487 0.0000 -0.1236 0.0866
11 F :fxxy -0.3808 -0.0072 0.1832 0.5582
12 F :fyyy -0.3808 0.0024 0.1832 0.5582
13 F :fyzz 0.6194 0.0000 0.0077 0.6266
14 F :g500 -0.0030 0.4372 -0.3485 0.1834
15 F :g500 -0.0030 -0.1457 -0.3485 0.1834
16 F :g500 0.0157 0.0000 -0.0057 0.1111
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0046 0.1069 0.1202 -0.0000 0.0033 -0.2018 0.0249
2 F :dxy 0.0780 0.0201 -0.0053 -0.0000 0.0920 4.0834 -0.3461
3 F :dxy 0.8380 -0.2578 -0.5932 -0.0000 0.0816 0.1376 -0.1299
4 F :fxyz -0.0007 0.0433 -0.0483 0.0000 -0.1491 -0.0558 -0.8263
5 F :fxyz 0.0104 -0.5950 0.6371 -0.0000 -0.0792 0.0223 0.5067
6 F :g500 -0.0177 0.0695 0.0765 -0.2043 -0.0937 -0.5129 0.0675
7 F :g500 -0.0177 0.0695 0.0765 0.2043 -0.0937 -0.5129 0.0675
8 F :g500 -0.0157 0.0551 0.0886 -0.0000 0.4618 -0.5423 -0.0787
Orbital 8
1 F :dxy -3.7932
2 F :dxy 15.3367
3 F :dxy -0.4827
6 F :g500 -1.6343
7 F :g500 -1.6343
8 F :g500 -1.6248
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Wed Jan 22 20:05:40 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 -26.4075
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4071
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 : -199.3114994055848967
Iter. 1: Coupled cluster CC2 energy : -199.3114648003923435
Iter. 2: Coupled cluster CC2 energy : -199.3160329477171615
Iter. 3: Coupled cluster CC2 energy : -199.3166126482321658
Iter. 4: Coupled cluster CC2 energy : -199.3165299877214807
Iter. 5: Coupled cluster CC2 energy : -199.3165276850150178
Iter. 6: Coupled cluster CC2 energy : -199.3165331737680788
Iter. 7: Coupled cluster CC2 energy : -199.3165330331147800
Iter. 8: Coupled cluster CC2 energy : -199.3165330414306311
CC2 energy converged to within 0.10D-07 is -199.316533041431
Final 2-norm of the CC vector function: 3.83575075D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7592750635
Total MP2 energy: -199.3114994056
Total CC2 energy: -199.3165330414
+--------------------------------------------+
! 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 0.8750906868 23.8124288966
2 0.9134783793 24.8570111459
3 0.9340937309 25.4179833989
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.441442354648416
@@ 1 2 -198.403054662157274
@@ 1 3 -198.382439310558453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1918 %
Double Excitation Contribution : 3.8082 %
||T1||/||T2|| : 5.0259
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 | | -0.680513 |
| 7 7 | 1 1 | 128 | | 0.680513 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | 0.040752 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | -0.040752 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.053170 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.042278 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.053170 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.042278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196155
Printed all double excitations greater than 0.039029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8012 %
Double Excitation Contribution : 5.1988 %
||T1||/||T2|| : 4.2703
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 | | -0.268479 |
| 2 2 | 1 1 | 55 | | -0.220226 |
| 3 3 | 1 1 | 70 | | -0.220226 |
| 6 6 | 1 1 | 113 | | 0.619447 |
| 7 7 | 1 1 | 128 | | 0.619447 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.058592 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.062318 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.046080 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.062318 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.046080 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.046080 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.046080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2297 %
Double Excitation Contribution : 3.7703 %
||T1||/||T2|| : 5.0520
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 | | 0.894536 |
| 2 2 | 1 1 | 55 | | -0.235429 |
| 3 3 | 1 1 | 70 | | -0.235429 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.043245 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.043245 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.039637 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.045123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038835
--------------------------
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 0.8279208950 22.5288735680
2 0.8589570076 23.3734091537
3 0.9109455493 24.7880893376
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.488612146477180
@@ 1 2 -198.457576033827479
@@ 1 3 -198.405587492084891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9466 %
Double Excitation Contribution (+/-): 0.4756 % / 0.5778 %
||T1||/||T2|| : 9.6919
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 | | 0.228278 |
| 2 2 | 1 1 | 55 | | 0.268997 |
| 3 3 | 1 1 | 70 | | 0.268997 |
| 6 6 | 1 1 | 113 | | 0.617008 |
| 7 7 | 1 1 | 128 | | 0.617008 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024198 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.022084 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.022084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6737 %
Double Excitation Contribution (+/-): 0.4377 % / 0.8886 %
||T1||/||T2|| : 8.6254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.204009 |
| 3 3 | 1 1 | 70 | | 0.204009 |
| 6 6 | 1 1 | 113 | | -0.669655 |
| 7 7 | 1 1 | 128 | | 0.669655 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.030235 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | -0.023587 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.024613 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.023587 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7824 %
Double Excitation Contribution (+/-): 0.4183 % / 0.7994 %
||T1||/||T2|| : 9.0070
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 | | 0.943811 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.030450 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.022991 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.022991 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024455 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.022120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022069
*******************************************************************************
--------------------------
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 0.3109025363 8.4600883675
2 0.7201610884 19.5965800704
3 0.8634248616 23.4949856453
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.005630505116386
@@ 2 2 -198.596371952997885
@@ 2 3 -198.453108179834146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8050 %
Double Excitation Contribution : 3.1950 %
||T1||/||T2|| : 5.5045
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 | | 0.929309 |
| 5 6 | 2 1 | 82 | | 0.313133 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.074456 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.056867 |
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.036177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3083 %
Double Excitation Contribution : 4.6917 %
||T1||/||T2|| : 4.5071
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 | | -0.294226 |
| 5 6 | 2 1 | 82 | | 0.920326 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.044442 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.067789 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0561 %
Double Excitation Contribution : 5.9439 %
||T1||/||T2|| : 3.9779
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 | | 0.957953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.053530 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.112475 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.081732 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.057612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048760
*******************************************************************************
--------------------------
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 0.2565003047 6.9797283423
2 0.7058408314 19.2069060553
3 0.8441153507 22.9695471252
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.060032736687560
@@ 2 2 -198.610692209995818
@@ 2 3 -198.472417690737046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0139 %
Double Excitation Contribution (+/-): 0.2735 % / 0.7126 %
||T1||/||T2|| : 10.0202
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 | | 0.930542 |
| 5 6 | 2 1 | 82 | | 0.341524 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032821 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.026606 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.020669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3685 %
Double Excitation Contribution (+/-): 0.5544 % / 1.0771 %
||T1||/||T2|| : 7.7649
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 | | -0.320348 |
| 5 6 | 2 1 | 82 | | 0.913887 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.042524 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.033917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.025546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7463 %
Double Excitation Contribution (+/-): 0.8248 % / 1.4289 %
||T1||/||T2|| : 6.5857
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 | | 0.955015 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.050199 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.038495 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.056408 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.041066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030025
*******************************************************************************
--------------------------
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 0.3109025363 8.4600883675
2 0.7201610884 19.5965800704
3 0.8634248616 23.4949856453
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.005630505116386
@@ 3 2 -198.596371952997885
@@ 3 3 -198.453108179834175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8050 %
Double Excitation Contribution : 3.1950 %
||T1||/||T2|| : 5.5045
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 | | 0.929309 |
| 5 7 | 2 1 | 90 | | 0.313133 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.074456 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.056867 |
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.036177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3083 %
Double Excitation Contribution : 4.6917 %
||T1||/||T2|| : 4.5071
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 | | -0.294226 |
| 5 7 | 2 1 | 90 | | 0.920326 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.044442 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.067789 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0561 %
Double Excitation Contribution : 5.9439 %
||T1||/||T2|| : 3.9779
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 | | 0.957953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.053530 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.112475 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.081732 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.057612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048760
*******************************************************************************
--------------------------
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 0.2565003047 6.9797283423
2 0.7058408314 19.2069060553
3 0.8441153507 22.9695471252
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.060032736687560
@@ 3 2 -198.610692209995790
@@ 3 3 -198.472417690737075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0139 %
Double Excitation Contribution (+/-): 0.2735 % / 0.7126 %
||T1||/||T2|| : 10.0202
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 | | 0.930542 |
| 5 7 | 2 1 | 90 | | 0.341524 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032821 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.026606 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.020669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3685 %
Double Excitation Contribution (+/-): 0.5544 % / 1.0771 %
||T1||/||T2|| : 7.7649
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 | | -0.320348 |
| 5 7 | 2 1 | 90 | | 0.913887 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.042524 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.033917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.025546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7463 %
Double Excitation Contribution (+/-): 0.8248 % / 1.4289 %
||T1||/||T2|| : 6.5857
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 | | 0.955015 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.038495 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.050199 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.056408 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.041066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030025
*******************************************************************************
--------------------------
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 0.8750908468 23.8124332514
2 0.8752588061 23.8170036563
3 0.9621835793 26.1823470561
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.441442194613785
@@ 4 2 -198.441274235316740
@@ 4 3 -198.354349462158154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8096 %
Double Excitation Contribution : 4.1904 %
||T1||/||T2|| : 4.7817
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 | | 0.679119 |
| 7 6 | 1 1 | 55 | | 0.679200 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.053062 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.042190 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.053068 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.042196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0272 %
Double Excitation Contribution : 3.9728 %
||T1||/||T2|| : 4.9164
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 | | -0.677949 |
| 7 6 | 1 1 | 55 | | 0.678088 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.052638 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.041917 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.052649 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.041925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9702 %
Double Excitation Contribution : 6.0298 %
||T1||/||T2|| : 3.9477
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 | | 0.675106 |
| 3 2 | 1 1 | 17 | | 0.675167 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.081967 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.059352 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.081955 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.059348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193876
Printed all double excitations greater than 0.049111
*******************************************************************************
--------------------------
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 0.8589572201 23.3734149362
2 0.8757654747 23.8307908091
3 0.9558102312 26.0089194337
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.457575821324980
@@ 4 2 -198.440767566759718
@@ 4 3 -198.360722810203612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6737 %
Double Excitation Contribution (+/-): 0.4377 % / 0.8886 %
||T1||/||T2|| : 8.6254
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 | | 0.204015 |
| 3 2 | 1 1 | 17 | | 0.204017 |
| 6 7 | 1 1 | 70 | | 0.669650 |
| 7 6 | 1 1 | 55 | | 0.669656 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.023588 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.024613 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.023588 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.024614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4720 %
Double Excitation Contribution (+/-): 0.5027 % / 1.0252 %
||T1||/||T2|| : 8.0278
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 | | -0.686770 |
| 7 6 | 1 1 | 55 | | 0.686777 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.025545 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.026687 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.025545 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5511 %
Double Excitation Contribution (+/-): 0.9061 % / 1.5428 %
||T1||/||T2|| : 6.3115
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 | | 0.670158 |
| 3 2 | 1 1 | 17 | | 0.670232 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.038780 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.038771 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.042067 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.042058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031298
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6706134297 18.2483196919
2 0.7384888770 20.0953045668
3 0.8194845612 22.2993092482
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.645919611731188
@@ 5 2 -198.578044164432185
@@ 5 3 -198.497048480257348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4408 %
Double Excitation Contribution : 3.5592 %
||T1||/||T2|| : 5.2054
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 | | 0.421407 |
| 3 7 | 1 1 | 129 | | 0.421407 |
| 5 1 | 1 2 | 29 | | 0.747216 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.039973 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.039973 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.047082 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.053409 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.038276 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7634 %
Double Excitation Contribution : 4.2366 %
||T1||/||T2|| : 4.7543
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 | | 0.689600 |
| 3 7 | 1 1 | 129 | | -0.689600 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.056281 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.056281 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.044013 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.044013 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.065650 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.065650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3951 %
Double Excitation Contribution : 4.6049 %
||T1||/||T2|| : 4.5515
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 | | -0.528034 |
| 3 7 | 1 1 | 129 | | -0.528034 |
| 5 1 | 1 2 | 29 | | 0.584238 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.060419 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.060419 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.044926 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.044490 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.054417 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.044678 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.044678 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.054417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042918
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4986187042 13.5681051350
2 0.7050630634 19.1857419114
3 0.7260527618 19.7569006570
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.817914337202978
@@ 5 2 -198.611469977995654
@@ 5 3 -198.590480279670260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4409 %
Double Excitation Contribution (+/-): 0.1558 % / 0.4033 %
||T1||/||T2|| : 13.3362
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 | | 0.917837 |
| 5 1 | 2 2 | 30 | | 0.375623 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003895 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007917 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007431 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004700 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004471 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006234 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.003079 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003821 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011707 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.006835 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.003163 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.003163 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004125 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006751 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005562 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007222 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003899 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007222 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003899 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.011077 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.005871 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003639 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003639 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.007164 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003491 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004033 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003232 |
| 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003125 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006234 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013634 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.009896 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004934 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005678 |
| 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003125 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008613 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006019 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005695 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007260 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003176 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004649 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003504 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003785 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003315 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003476 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005695 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007260 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003176 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004649 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003504 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003785 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003315 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003476 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003430 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003102 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004146 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005594 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003017 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003430 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003102 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005227 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004226 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003532 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.002999 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004226 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003532 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.002999 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003279 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006931 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003277 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003385 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.003240 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004217 |
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | -0.003292 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003924 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (-) 16221 | 0.003267 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.003470 |
| 6 6 2 6 | 7 3 1 1 | 63 115 | (-) 16365 | -0.003071 |
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003736 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007414 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.010314 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003652 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003385 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.003240 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004217 |
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | -0.003292 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003924 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (-) 18351 | 0.003267 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.003470 |
| 5 7 1 7 | 20 3 2 1 | 48 130 | (-) 18495 | -0.003071 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007414 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.010314 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003652 |
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003736 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.003427 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003621 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.004176 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005116 |
| 6 1 1 2 | 3 2 2 1 | 18 32 | (+) 23920 | -0.003218 |
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | 0.003053 |
| 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | 0.003642 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005518 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.006872 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003445 |
| 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003449 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.003427 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003621 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.004176 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005116 |
| 7 1 1 3 | 3 2 2 1 | 18 40 | (+) 38304 | -0.003218 |
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.003053 |
| 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | 0.003642 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005518 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.006872 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003445 |
| 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.002991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6688 %
Double Excitation Contribution (+/-): 0.5521 % / 0.7791 %
||T1||/||T2|| : 8.6092
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 | | 0.689941 |
| 3 7 | 1 1 | 129 | | 0.689941 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.027729 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027729 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.024850 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.024850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5099 %
Double Excitation Contribution (+/-): 0.5170 % / 0.9731 %
||T1||/||T2|| : 8.1308
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 | | -0.697334 |
| 3 7 | 1 1 | 129 | | 0.697334 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.027906 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027906 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.026735 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.026735 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.026673 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.026673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024414
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5345399046 14.5455707185
2 0.6335746924 17.2404443796
3 0.8168988542 22.2289485817
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.781993136871023
@@ 6 2 -198.682958349067377
@@ 6 3 -198.499634187251530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5062 %
Double Excitation Contribution : 4.4938 %
||T1||/||T2|| : 4.6101
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 | | 0.922961 |
| 5 2 | 2 1 | 32 | | 0.308685 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.102929 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.073508 |
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.046582 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.050232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5810 %
Double Excitation Contribution : 4.4190 %
||T1||/||T2|| : 4.6508
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 | | 0.964355 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.061191 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.077203 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.052083 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.051966 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.042322 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6673 %
Double Excitation Contribution : 4.3327 %
||T1||/||T2|| : 4.6990
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 | | 0.956904 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.059719 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.073786 |
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | -0.045869 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.051991 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.044106 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.048029 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.041947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195619
Printed all double excitations greater than 0.041630
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4903361582 13.3427255919
2 0.6208353916 16.8937903724
3 0.8132802694 22.1304818802
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.826196883263435
@@ 6 2 -198.695697649813184
@@ 6 3 -198.503252772059199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7847 %
Double Excitation Contribution (+/-): 0.2972 % / 0.9181 %
||T1||/||T2|| : 9.0159
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 | | 0.931997 |
| 5 2 | 2 1 | 32 | | 0.332298 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.042185 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.033558 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.024251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4455 %
Double Excitation Contribution (+/-): 0.5518 % / 1.0027 %
||T1||/||T2|| : 7.9579
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 | | 0.978678 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.030175 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.038468 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.027711 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.037281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4400 %
Double Excitation Contribution (+/-): 0.5311 % / 1.0289 %
||T1||/||T2|| : 7.9438
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 | | 0.967629 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.029633 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.036705 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.025671 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.037514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024980
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5345399046 14.5455707185
2 0.6335746924 17.2404443796
3 0.8168988542 22.2289485817
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.781993136871023
@@ 7 2 -198.682958349067349
@@ 7 3 -198.499634187251530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5062 %
Double Excitation Contribution : 4.4938 %
||T1||/||T2|| : 4.6101
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 | | 0.922961 |
| 5 3 | 2 1 | 40 | | 0.308685 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.102929 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.073508 |
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.046582 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.050232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5810 %
Double Excitation Contribution : 4.4190 %
||T1||/||T2|| : 4.6508
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 | | 0.964355 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.061191 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.077203 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.052083 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.051966 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048335 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.042322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6673 %
Double Excitation Contribution : 4.3327 %
||T1||/||T2|| : 4.6990
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 | | 0.956904 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.059719 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.073786 |
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | -0.045869 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.044106 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.051991 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.041947 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.048029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195619
Printed all double excitations greater than 0.041630
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4903361582 13.3427255919
2 0.6208353916 16.8937903724
3 0.8132802694 22.1304818802
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.826196883263464
@@ 7 2 -198.695697649813184
@@ 7 3 -198.503252772059199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7847 %
Double Excitation Contribution (+/-): 0.2972 % / 0.9181 %
||T1||/||T2|| : 9.0159
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 | | 0.931997 |
| 5 3 | 2 1 | 40 | | 0.332298 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.042185 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.033558 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.024251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4455 %
Double Excitation Contribution (+/-): 0.5518 % / 1.0027 %
||T1||/||T2|| : 7.9579
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 | | 0.978678 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.030175 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.038468 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.037281 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.027711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4400 %
Double Excitation Contribution (+/-): 0.5311 % / 1.0289 %
||T1||/||T2|| : 7.9438
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 | | 0.967629 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.029633 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.036705 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.037514 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.025671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024980
*******************************************************************************
--------------------------
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 0.7384894024 20.0953188642
2 0.7407438486 20.1566654657
3 1.0987605571 29.8987956742
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.578043639013259
@@ 8 2 -198.575789192822157
@@ 8 3 -198.217772484324314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7634 %
Double Excitation Contribution : 4.2366 %
||T1||/||T2|| : 4.7544
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 | | 0.689578 |
| 3 6 | 1 1 | 55 | | 0.689622 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.044017 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044014 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.056282 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.056278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9057 %
Double Excitation Contribution : 4.0943 %
||T1||/||T2|| : 4.8399
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 | | 0.689913 |
| 3 6 | 1 1 | 55 | | -0.689880 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.044032 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044034 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.056311 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.056314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0666 %
Double Excitation Contribution : 5.9334 %
||T1||/||T2|| : 3.9817
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 | | 0.684064 |
| 7 2 | 1 1 | 17 | | 0.684106 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.058689 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.058684 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.079863 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.079858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193976
Printed all double excitations greater than 0.048717
*******************************************************************************
--------------------------
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 0.7260543373 19.7569435301
2 0.7411521340 20.1677754754
3 1.0915969257 29.7038633478
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.590478704113082
@@ 8 2 -198.575380907464279
@@ 8 3 -198.224936115724205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5099 %
Double Excitation Contribution (+/-): 0.5170 % / 0.9731 %
||T1||/||T2|| : 8.1309
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 | | 0.697314 |
| 3 6 | 1 1 | 55 | | 0.697354 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.027906 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.027905 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.026673 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.026672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3974 %
Double Excitation Contribution (+/-): 0.5502 % / 1.0524 %
||T1||/||T2|| : 7.8357
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 | | 0.698827 |
| 3 6 | 1 1 | 55 | | -0.698812 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.028529 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.028530 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027263 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6774 %
Double Excitation Contribution (+/-): 0.8406 % / 1.4820 %
||T1||/||T2|| : 6.4850
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 | | 0.695806 |
| 7 2 | 1 1 | 17 | | 0.695766 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.037493 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.040644 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.037496 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.040647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.030480
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 : -199.3165330414306311
Iter. 1: Coupled cluster CCSD energy : -199.3048170124822036
Iter. 2: Coupled cluster CCSD energy : -199.3118701394134291
Iter. 3: Coupled cluster CCSD energy : -199.3129658118764098
Iter. 4: Coupled cluster CCSD energy : -199.3130025033385664
Iter. 5: Coupled cluster CCSD energy : -199.3130235785185675
Iter. 6: Coupled cluster CCSD energy : -199.3130143792807019
Iter. 7: Coupled cluster CCSD energy : -199.3130126405200429
Iter. 8: Coupled cluster CCSD energy : -199.3130124437913651
Iter. 9: Coupled cluster CCSD energy : -199.3130122434689042
Iter. 10: Coupled cluster CCSD energy : -199.3130122258125141
Iter. 11: Coupled cluster CCSD energy : -199.3130122053028970
Iter. 12: Coupled cluster CCSD energy : -199.3130122033543898
CCSD energy converged to within 0.10D-07 is -199.313012203354
Final 2-norm of the CC vector function: 6.26203625D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7592750635
Total RSTAR energy: -199.3165330414
Total CCSD energy: -199.3130122034
+--------------------------------------------+
! 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 0.8122233323 22.1017211590
2 0.8219914038 22.3675239058
3 0.8850969372 24.0847128199
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.500788871074178
@@ 1 2 -198.491020799564097
@@ 1 3 -198.427915266202348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6125 %
Double Excitation Contribution : 94.3875 %
||T1||/||T2|| : 0.2438
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 | | 0.165761 |
| 7 7 | 1 1 | 128 | | -0.165761 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.523343 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.356531 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.523343 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.356531 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.200596 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.200596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.047382
Printed all double excitations greater than 0.194306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5776 %
Double Excitation Contribution : 93.4224 %
||T1||/||T2|| : 0.2653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.156737 |
| 6 6 | 1 1 | 113 | | -0.129186 |
| 7 7 | 1 1 | 128 | | -0.129186 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.517126 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.349014 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.517126 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.349014 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.207582 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.207582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.051294
Printed all double excitations greater than 0.193311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0980 %
Double Excitation Contribution : 4.9020 %
||T1||/||T2|| : 4.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.198999 |
| 3 3 | 1 1 | 70 | | 0.198999 |
| 6 6 | 1 1 | 113 | | -0.658678 |
| 7 7 | 1 1 | 128 | | 0.658678 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.068932 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.068932 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.048245 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.048245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044281
--------------------------
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 0.8300760196 22.5875174917
2 0.8648209650 23.5329755519
3 0.9117761734 24.8106917665
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.482936183796966
@@ 1 2 -198.448191238337927
@@ 1 3 -198.401236030003986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0474 %
Double Excitation Contribution (+/-): 0.3911 % / 0.5614 %
||T1||/||T2|| : 10.1971
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 | | 0.246147 |
| 2 2 | 1 1 | 55 | | 0.303244 |
| 3 3 | 1 1 | 70 | | 0.303244 |
| 6 6 | 1 1 | 113 | | 0.596087 |
| 7 7 | 1 1 | 128 | | 0.596087 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.021817 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.021192 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.021192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8709 %
Double Excitation Contribution (+/-): 0.2933 % / 0.8358 %
||T1||/||T2|| : 9.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.255379 |
| 3 3 | 1 1 | 70 | | 0.255379 |
| 6 6 | 1 1 | 113 | | -0.652173 |
| 7 7 | 1 1 | 128 | | 0.652173 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028496 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.022958 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.022958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8438 %
Double Excitation Contribution (+/-): 0.2983 % / 0.8580 %
||T1||/||T2|| : 9.2459
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 | | 0.938186 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.025311 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.023497 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021506
*******************************************************************************
--------------------------
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 0.3096719915 8.4266035408
2 0.7310834206 19.8937918478
3 0.8758939736 23.8342874415
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.003340211815981
@@ 2 2 -198.581928782741215
@@ 2 3 -198.437118229803730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0545 %
Double Excitation Contribution : 3.9455 %
||T1||/||T2|| : 4.9341
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 | | 0.922478 |
| 5 6 | 2 1 | 82 | | 0.320957 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.095057 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.063051 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.040376 |
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.043053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196015
Printed all double excitations greater than 0.039726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4656 %
Double Excitation Contribution : 4.5344 %
||T1||/||T2|| : 4.5884
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 | | -0.307110 |
| 5 6 | 2 1 | 82 | | 0.910917 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.052825 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.062180 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.062756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6233 %
Double Excitation Contribution : 6.3767 %
||T1||/||T2|| : 3.8317
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 | | 0.948917 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.131892 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.089398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193518
Printed all double excitations greater than 0.050504
*******************************************************************************
--------------------------
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 0.2536143995 6.9011988653
2 0.7146595324 19.4468751149
3 0.8553536637 23.2753571785
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.059397803877459
@@ 2 2 -198.598352670974890
@@ 2 3 -198.457658539646843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8971 %
Double Excitation Contribution (+/-): 0.2177 % / 0.8852 %
||T1||/||T2|| : 9.4693
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 | | 0.926399 |
| 5 6 | 2 1 | 82 | | 0.350422 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.038418 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.029122 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.025030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5582 %
Double Excitation Contribution (+/-): 0.3861 % / 1.0557 %
||T1||/||T2|| : 8.2680
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 | | -0.223165 |
| 5 6 | 1 1 | 81 | | -0.331852 |
| 5 6 | 2 1 | 82 | | 0.899438 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.034703 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.034416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8091 %
Double Excitation Contribution (+/-): 0.6264 % / 1.5645 %
||T1||/||T2|| : 6.6816
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 | | 0.939520 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.046069 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.033037 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.067551 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.045964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029603
*******************************************************************************
--------------------------
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 0.3096719915 8.4266035408
2 0.7310834206 19.8937918478
3 0.8758939736 23.8342874415
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.003340211815953
@@ 3 2 -198.581928782741215
@@ 3 3 -198.437118229803730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0545 %
Double Excitation Contribution : 3.9455 %
||T1||/||T2|| : 4.9341
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 | | 0.922478 |
| 5 7 | 2 1 | 90 | | 0.320957 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.095057 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.063051 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.040376 |
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.043053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196015
Printed all double excitations greater than 0.039726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4656 %
Double Excitation Contribution : 4.5344 %
||T1||/||T2|| : 4.5884
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 | | -0.307110 |
| 5 7 | 2 1 | 90 | | 0.910917 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.052825 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.062180 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.062756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6233 %
Double Excitation Contribution : 6.3767 %
||T1||/||T2|| : 3.8317
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 | | 0.948917 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.131892 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.089398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193518
Printed all double excitations greater than 0.050504
*******************************************************************************
--------------------------
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 0.2536143995 6.9011988653
2 0.7146595324 19.4468751149
3 0.8553536637 23.2753571785
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.059397803877431
@@ 3 2 -198.598352670974890
@@ 3 3 -198.457658539646843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8971 %
Double Excitation Contribution (+/-): 0.2177 % / 0.8852 %
||T1||/||T2|| : 9.4693
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 | | 0.926399 |
| 5 7 | 2 1 | 90 | | 0.350422 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.038418 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.029122 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.025030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5582 %
Double Excitation Contribution (+/-): 0.3861 % / 1.0557 %
||T1||/||T2|| : 8.2680
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 | | -0.223165 |
| 5 7 | 1 1 | 89 | | -0.331852 |
| 5 7 | 2 1 | 90 | | 0.899438 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.034703 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.034416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8091 %
Double Excitation Contribution (+/-): 0.6264 % / 1.5645 %
||T1||/||T2|| : 6.6816
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 | | 0.939520 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.033037 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.046069 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.067551 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.045964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029603
*******************************************************************************
--------------------------
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 0.8122232606 22.1017192073
2 0.8834755360 24.0405922513
3 0.8850968606 24.0847107380
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.500788942797470
@@ 4 2 -198.429536667312959
@@ 4 3 -198.427915342712510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4401 %
Double Excitation Contribution : 96.5599 %
||T1||/||T2|| : 0.1887
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 | | -0.129774 |
| 7 6 | 1 1 | 55 | | -0.129774 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.819467 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.279133 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.279133 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.314101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.037095
Printed all double excitations greater than 0.196530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3529 %
Double Excitation Contribution : 3.6471 %
||T1||/||T2|| : 5.1400
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 | | -0.664222 |
| 7 6 | 1 1 | 55 | | 0.664222 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.048535 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.038316 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.048535 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.038316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6703 %
Double Excitation Contribution : 6.3297 %
||T1||/||T2|| : 3.8469
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 | | 0.197493 |
| 3 2 | 1 1 | 17 | | 0.197493 |
| 6 7 | 1 1 | 70 | | 0.653717 |
| 7 6 | 1 1 | 55 | | 0.653717 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.136825 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.062863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050318
*******************************************************************************
--------------------------
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 0.7902809057 21.5046373599
2 0.8648219313 23.5330018463
3 0.8850864308 24.0844269287
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.522731297614570
@@ 4 2 -198.448190272034424
@@ 4 3 -198.427925772512737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4227 %
Double Excitation Contribution (+/-): 0.2986 % / 91.2787 %
||T1||/||T2|| : 0.3033
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 | | 0.202353 |
| 7 6 | 1 1 | 55 | | -0.202353 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.812462 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.275093 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.275093 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.263374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.058044
Printed all double excitations greater than 0.191392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8710 %
Double Excitation Contribution (+/-): 0.2934 % / 0.8357 %
||T1||/||T2|| : 9.3580
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 | | 0.255392 |
| 3 2 | 1 1 | 17 | | 0.255392 |
| 6 7 | 1 1 | 70 | | 0.652168 |
| 7 6 | 1 1 | 55 | | 0.652168 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.022952 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.022952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3540 %
Double Excitation Contribution (+/-): 0.3197 % / 1.3262 %
||T1||/||T2|| : 7.7301
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 | | -0.207965 |
| 3 2 | 1 1 | 17 | | 0.207965 |
| 6 7 | 1 1 | 70 | | -0.667874 |
| 7 6 | 1 1 | 55 | | 0.667874 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.055073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025659
*******************************************************************************
--------------------------
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 0.6728958570 18.3104276978
2 0.7472956711 20.3349496250
3 0.8327905048 22.6613823934
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.640116346367023
@@ 5 2 -198.565716532245887
@@ 5 3 -198.480221698523508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0127 %
Double Excitation Contribution : 3.9873 %
||T1||/||T2|| : 4.9071
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 | | 0.395501 |
| 3 7 | 1 1 | 129 | | 0.395501 |
| 5 1 | 1 2 | 29 | | 0.768810 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.054125 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.070213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9666 %
Double Excitation Contribution : 4.0334 %
||T1||/||T2|| : 4.8778
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 | | 0.689109 |
| 3 7 | 1 1 | 129 | | -0.689109 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.054759 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.054759 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.041983 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.041983 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.059158 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.059158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4465 %
Double Excitation Contribution : 4.5535 %
||T1||/||T2|| : 4.5783
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 | | -0.550111 |
| 3 7 | 1 1 | 129 | | -0.550111 |
| 5 1 | 1 2 | 29 | | 0.539207 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.058022 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.058022 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.046620 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.054495 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047781 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.047781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195393
Printed all double excitations greater than 0.042678
*******************************************************************************
--------------------------
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 0.4879340836 13.2773618181
2 0.7100268416 19.3208131864
3 0.7332218109 19.9519804064
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.825078119750941
@@ 5 2 -198.602985361744743
@@ 5 3 -198.579790392496761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.1391 % / 0.5130 %
||T1||/||T2|| : 12.3431
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 | | 0.914253 |
| 5 1 | 2 2 | 30 | | 0.381999 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.006405 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008689 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009117 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004726 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004464 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006465 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004115 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.003944 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005044 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.003892 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011072 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005573 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004748 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004748 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004063 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006578 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004755 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006941 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004017 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006941 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004017 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012959 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007917 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004291 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003716 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003716 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008794 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004860 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004762 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003494 |
| 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003326 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006465 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012077 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008122 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004034 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007072 |
| 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003326 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008479 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006903 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003409 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005674 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007447 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003249 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005003 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003435 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003976 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003575 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003409 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005674 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007447 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003249 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005003 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003435 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003976 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003575 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003673 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003619 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003748 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005231 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003270 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003673 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003619 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007727 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003995 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003878 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003310 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003995 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003878 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003310 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003267 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007234 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003337 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003502 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004070 |
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | -0.003267 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003634 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.003293 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003443 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007574 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003289 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011507 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.004845 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003502 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004070 |
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | -0.003267 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003634 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.003293 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007574 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003289 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011507 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.004845 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003443 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006843 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003781 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004460 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003411 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.007730 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003535 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004636 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004348 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004535 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004961 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004924 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007220 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004068 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003588 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006843 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003781 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004460 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003411 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.007730 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003535 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004636 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004348 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004535 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004961 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004924 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007220 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004068 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7775 %
Double Excitation Contribution (+/-): 0.4184 % / 0.8041 %
||T1||/||T2|| : 8.9889
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 | | 0.687592 |
| 3 7 | 1 1 | 129 | | 0.687592 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.027962 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027962 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.022292 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.022292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6344 %
Double Excitation Contribution (+/-): 0.3682 % / 0.9974 %
||T1||/||T2|| : 8.4986
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 | | -0.696177 |
| 3 7 | 1 1 | 129 | | 0.696177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.027761 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023372
*******************************************************************************
--------------------------
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 0.5239856526 14.2583749146
2 0.6433540932 17.5065554136
3 0.8259533048 22.4753327160
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.789026550711611
@@ 6 2 -198.669658110136652
@@ 6 3 -198.487058898570808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3904 %
Double Excitation Contribution : 7.6096 %
||T1||/||T2|| : 3.4844
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 | | 0.903505 |
| 5 2 | 2 1 | 32 | | 0.317770 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.164288 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.069880 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.094740 |
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.061642 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.064713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192240
Printed all double excitations greater than 0.055171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7404 %
Double Excitation Contribution : 4.2596 %
||T1||/||T2|| : 4.7409
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 | | 0.963442 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.058258 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.074958 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044732 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.053992 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.046163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7765 %
Double Excitation Contribution : 4.2235 %
||T1||/||T2|| : 4.7620
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 | | 0.952829 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.055387 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.068685 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.052512 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.041120 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.045428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041103
*******************************************************************************
--------------------------
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 0.4850350580 13.1984753195
2 0.6291656609 17.1204685301
3 0.8202651176 22.3205492696
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.827977145317817
@@ 6 2 -198.683846542466483
@@ 6 3 -198.492747085735630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4225 %
Double Excitation Contribution (+/-): 0.2146 % / 1.3630 %
||T1||/||T2|| : 7.8988
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 | | 0.925906 |
| 5 2 | 2 1 | 32 | | 0.342947 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.061115 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.042308 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6379 %
Double Excitation Contribution (+/-): 0.3948 % / 0.9672 %
||T1||/||T2|| : 8.5098
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 | | 0.976358 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.028941 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.038105 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.032303 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.024883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5552 %
Double Excitation Contribution (+/-): 0.3783 % / 1.0666 %
||T1||/||T2|| : 8.2590
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 | | 0.962239 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.027439 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.034477 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.031858 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.024704 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024040
*******************************************************************************
--------------------------
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 0.5239856526 14.2583749146
2 0.6433540932 17.5065554136
3 0.8259533048 22.4753327160
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.789026550711611
@@ 7 2 -198.669658110136623
@@ 7 3 -198.487058898570780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3904 %
Double Excitation Contribution : 7.6096 %
||T1||/||T2|| : 3.4844
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 | | 0.903505 |
| 5 3 | 2 1 | 40 | | 0.317770 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.164288 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.069880 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.094740 |
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.061642 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.064713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192240
Printed all double excitations greater than 0.055171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7404 %
Double Excitation Contribution : 4.2596 %
||T1||/||T2|| : 4.7409
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 | | 0.963442 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.058258 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.074958 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044732 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.053992 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.046163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7765 %
Double Excitation Contribution : 4.2235 %
||T1||/||T2|| : 4.7620
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 | | 0.952829 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.055387 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.068685 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.041120 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.052512 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.045428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041103
*******************************************************************************
--------------------------
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 0.4850350580 13.1984753195
2 0.6291656609 17.1204685301
3 0.8202651176 22.3205492696
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.827977145317817
@@ 7 2 -198.683846542466455
@@ 7 3 -198.492747085735630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4225 %
Double Excitation Contribution (+/-): 0.2146 % / 1.3630 %
||T1||/||T2|| : 7.8988
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 | | 0.925906 |
| 5 3 | 2 1 | 40 | | 0.342947 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.061115 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.042308 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6379 %
Double Excitation Contribution (+/-): 0.3948 % / 0.9672 %
||T1||/||T2|| : 8.5098
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 | | 0.976358 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.028941 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.038105 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.032303 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.024883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5552 %
Double Excitation Contribution (+/-): 0.3783 % / 1.0666 %
||T1||/||T2|| : 8.2590
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 | | 0.962239 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.027439 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.034477 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.031858 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.024704 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024040
*******************************************************************************
--------------------------
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 0.7472953617 20.3349412056
2 0.7491738512 20.3860575041
3 0.9135278703 24.8583578647
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.565716841650698
@@ 8 2 -198.563838352189151
@@ 8 3 -198.399484333073985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9665 %
Double Excitation Contribution : 4.0335 %
||T1||/||T2|| : 4.8777
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 | | 0.689110 |
| 3 6 | 1 1 | 55 | | 0.689110 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.041983 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.041983 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.054759 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.054759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7995 %
Double Excitation Contribution : 4.2005 %
||T1||/||T2|| : 4.7757
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 | | 0.688358 |
| 3 6 | 1 1 | 55 | | -0.688358 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.041914 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.041914 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.054971 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.054971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195754
Printed all double excitations greater than 0.040990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8817 %
Double Excitation Contribution : 99.1183 %
||T1||/||T2|| : 0.0943
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 | | 0.047766 |
| 3 6 | 1 1 | 55 | | -0.047766 |
| 6 3 | 1 1 | 32 | | 0.044581 |
| 7 2 | 1 1 | 17 | | -0.044581 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.633650 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | -0.207424 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | -0.208428 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.633650 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | 0.208428 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | 0.207424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.018780
Printed all double excitations greater than 0.199116
*******************************************************************************
--------------------------
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 0.7332219207 19.9519833966
2 0.7497782888 20.4025050885
3 0.9170510468 24.9542283750
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.579790282609082
@@ 8 2 -198.563233914564989
@@ 8 3 -198.395961156540693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6344 %
Double Excitation Contribution (+/-): 0.3683 % / 0.9974 %
||T1||/||T2|| : 8.4986
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 | | 0.696177 |
| 3 6 | 1 1 | 55 | | 0.696177 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.027759 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.027759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6145 %
Double Excitation Contribution (+/-): 0.3895 % / 0.9961 %
||T1||/||T2|| : 8.4364
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 | | 0.698226 |
| 3 6 | 1 1 | 55 | | -0.698226 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.027837 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.027837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2107 %
Double Excitation Contribution (+/-): 0.2662 % / 96.5231 %
||T1||/||T2|| : 0.1821
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 | | 0.078548 |
| 3 6 | 1 1 | 55 | | 0.078548 |
| 6 3 | 1 1 | 32 | | 0.096181 |
| 7 2 | 1 1 | 17 | | 0.096181 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.625812 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.203710 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.205027 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.625812 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.205027 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.203710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.035837
Printed all double excitations greater than 0.196763
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 : -199.3130122033543898
Iter. 1: Coupled cluster CC3 energy : -199.3304806736974513
Iter. 2: Coupled cluster CC3 energy : -199.3297400779222812
Iter. 3: Coupled cluster CC3 energy : -199.3302414438382186
Iter. 4: Coupled cluster CC3 energy : -199.3302856406360775
Iter. 5: Coupled cluster CC3 energy : -199.3302709487669802
Iter. 6: Coupled cluster CC3 energy : -199.3302706322856466
Iter. 7: Coupled cluster CC3 energy : -199.3302714969402984
Iter. 8: Coupled cluster CC3 energy : -199.3302708197181232
Iter. 9: Coupled cluster CC3 energy : -199.3302709173325695
Iter. 10: Coupled cluster CC3 energy : -199.3302708836669694
Iter. 11: Coupled cluster CC3 energy : -199.3302708971226878
Iter. 12: Coupled cluster CC3 energy : -199.3302708977418263
CC3 energy converged to within 0.10D-07 is -199.330270897742
Final 2-norm of the CC vector function: 5.97005319D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7592750635
Total RSTAR energy: -199.3130122034
Total CC3 energy: -199.3302708977
+--------------------------------------------+
! 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= 0.885097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6366285300 17.3235435281
2 0.6563455837 17.8600718538
3 0.8844644475 24.0675018996
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.693642367771275
@@ 1 2 -198.673925313997785
@@ 1 3 -198.445806450291656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5324 %
Double Excitation Contribution : 99.4676 %
||T1||/||T2|| : 0.0732
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 | | 0.047954 |
| 7 7 | 1 1 | 128 | | -0.047954 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.552755 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.371806 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.552755 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.371806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.014594
Printed all double excitations greater than 0.199467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6020 %
Double Excitation Contribution : 98.3980 %
||T1||/||T2|| : 0.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.097264 |
| 5 5 | 2 1 | 86 | | 0.030955 |
| 6 6 | 1 1 | 113 | | -0.047028 |
| 7 7 | 1 1 | 128 | | -0.047028 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.540095 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.363829 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540095 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.363829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.025314
Printed all double excitations greater than 0.198392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2878 %
Double Excitation Contribution : 4.7122 %
||T1||/||T2|| : 4.4968
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 | | -0.662071 |
| 7 7 | 1 1 | 128 | | 0.662071 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | 0.051408 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | -0.051408 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044612 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044612 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.057236 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.043769 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.057236 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.043769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043415
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= 0.884464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636648 17.324074
2 0.656363 17.860550
3 0.884463 24.067467
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.445807718828718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5325 %
Double Excitation Contribution : 99.4675 %
||T1||/||T2|| : 0.0732
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 | | 0.047959 |
| 7 7 | 1 1 | 128 | | -0.047959 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.552754 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.371806 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.552754 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.371806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.014595
Printed all double excitations greater than 0.199467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6020 %
Double Excitation Contribution : 98.3980 %
||T1||/||T2|| : 0.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.097264 |
| 5 5 | 2 1 | 86 | | 0.030955 |
| 6 6 | 1 1 | 113 | | -0.047028 |
| 7 7 | 1 1 | 128 | | -0.047028 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.540095 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.363829 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540095 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.363829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.025314
Printed all double excitations greater than 0.198392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2878 %
Double Excitation Contribution : 4.7122 %
||T1||/||T2|| : 4.4968
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 | | -0.662071 |
| 7 7 | 1 1 | 128 | | 0.662071 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | 0.051408 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | -0.051408 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044612 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044612 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.057236 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.043769 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.057236 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.043769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043415
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= 0.656363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643804 17.518809
2 0.662878 18.037821
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= 0.662878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643610 17.513511
2 0.662704 18.033095
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= 0.662704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643615 17.513643
2 0.662709 18.033219
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.667562274669962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5694 %
Double Excitation Contribution : 99.4306 %
||T1||/||T2|| : 0.0757
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 | | 0.049749 |
| 7 7 | 1 1 | 128 | | -0.049749 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.550585 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.372794 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.550585 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.372794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.015092
Printed all double excitations greater than 0.199430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6550 %
Double Excitation Contribution : 98.3450 %
||T1||/||T2|| : 0.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.098122 |
| 5 5 | 2 1 | 86 | | 0.031272 |
| 6 6 | 1 1 | 113 | | -0.048592 |
| 7 7 | 1 1 | 128 | | -0.048592 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.538234 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.364662 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.538234 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.364662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.025729
Printed all double excitations greater than 0.198338
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644181 17.529053
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644165 17.528629
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.686105616071615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5719 %
Double Excitation Contribution : 99.4281 %
||T1||/||T2|| : 0.0758
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 | | 0.049865 |
| 7 7 | 1 1 | 128 | | -0.049865 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.550420 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.372864 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.550420 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.372864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.015125
Printed all double excitations greater than 0.199427
--------------------------
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= 0.911776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8324303811 22.6515829277
2 0.8663872425 23.5755961313
3 0.9100344637 24.7632974359
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.497840516659352
@@ 1 2 -198.463883655204341
@@ 1 3 -198.420236434046217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7833 %
Double Excitation Contribution (+/-): 0.5161 % / 0.7007 %
||T1||/||T2|| : 9.0103
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 | | 0.252913 |
| 2 2 | 1 1 | 55 | | 0.303585 |
| 3 3 | 1 1 | 70 | | 0.303585 |
| 6 6 | 1 1 | 113 | | 0.593283 |
| 7 7 | 1 1 | 128 | | 0.593283 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027012 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024466 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5421 %
Double Excitation Contribution (+/-): 0.3785 % / 1.0793 %
||T1||/||T2|| : 8.2215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.255539 |
| 3 3 | 1 1 | 70 | | 0.255539 |
| 6 6 | 1 1 | 113 | | -0.650776 |
| 7 7 | 1 1 | 128 | | 0.650776 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035107 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026808 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4953 %
Double Excitation Contribution (+/-): 0.3893 % / 1.1154 %
||T1||/||T2|| : 8.0905
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 | | 0.935043 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025072 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025072 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029042 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025947 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025947 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.027933 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.028236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024534
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= 0.910034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832425 22.651448
2 0.866382 23.575440
3 0.910031 24.763208
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.420239730288841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7833 %
Double Excitation Contribution (+/-): 0.5161 % / 0.7007 %
||T1||/||T2|| : 9.0103
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 | | 0.252907 |
| 2 2 | 1 1 | 55 | | 0.303586 |
| 3 3 | 1 1 | 70 | | 0.303586 |
| 6 6 | 1 1 | 113 | | 0.593284 |
| 7 7 | 1 1 | 128 | | 0.593284 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027012 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024466 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5421 %
Double Excitation Contribution (+/-): 0.3785 % / 1.0793 %
||T1||/||T2|| : 8.2215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.255539 |
| 3 3 | 1 1 | 70 | | 0.255539 |
| 6 6 | 1 1 | 113 | | -0.650776 |
| 7 7 | 1 1 | 128 | | 0.650776 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035107 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026808 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4953 %
Double Excitation Contribution (+/-): 0.3893 % / 1.1154 %
||T1||/||T2|| : 8.0906
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 | | 0.935045 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025072 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025072 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029042 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025947 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025947 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.027933 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.028236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024534
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= 0.866382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832373 22.650018
2 0.866333 23.574115
Converged root to diff. 0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.463938073952278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7862 %
Double Excitation Contribution (+/-): 0.5145 % / 0.6993 %
||T1||/||T2|| : 9.0216
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 | | 0.252895 |
| 2 2 | 1 1 | 55 | | 0.303549 |
| 3 3 | 1 1 | 70 | | 0.303549 |
| 6 6 | 1 1 | 113 | | 0.593322 |
| 7 7 | 1 1 | 128 | | 0.593322 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026943 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024437 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5466 %
Double Excitation Contribution (+/-): 0.3774 % / 1.0761 %
||T1||/||T2|| : 8.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.255482 |
| 3 3 | 1 1 | 70 | | 0.255482 |
| 6 6 | 1 1 | 113 | | -0.650817 |
| 7 7 | 1 1 | 128 | | 0.650817 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035008 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026766 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024112
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832334 22.648960
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.497936911777856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7890 %
Double Excitation Contribution (+/-): 0.5129 % / 0.6981 %
||T1||/||T2|| : 9.0321
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 | | 0.252871 |
| 2 2 | 1 1 | 55 | | 0.303530 |
| 3 3 | 1 1 | 70 | | 0.303530 |
| 6 6 | 1 1 | 113 | | 0.593349 |
| 7 7 | 1 1 | 128 | | 0.593349 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026872 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024408 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022009
*******************************************************************************
--------------------------
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= 0.875894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3077763890 8.3750215718
2 0.7297501951 19.8575129351
3 0.8713944893 23.7118502460
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.022494508744785
@@ 2 2 -198.600520702682019
@@ 2 3 -198.458876408469905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1123 %
Double Excitation Contribution : 4.8877 %
||T1||/||T2|| : 4.4113
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 | | 0.916970 |
| 5 6 | 2 1 | 82 | | 0.322178 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.112934 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072744 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048123 |
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7328 %
Double Excitation Contribution : 6.2672 %
||T1||/||T2|| : 3.8673
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 | | -0.309484 |
| 5 6 | 2 1 | 82 | | 0.901332 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.056714 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.070237 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.073780 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071337 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.050508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193631
Printed all double excitations greater than 0.050069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3602 %
Double Excitation Contribution : 9.6398 %
||T1||/||T2|| : 3.0616
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 | | 0.935533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.062234 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.178302 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.111206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190116
Printed all double excitations greater than 0.062096
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= 0.871394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307781 8.375141
2 0.729749 19.857485
3 0.871394 23.711850
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.458876403871187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1124 %
Double Excitation Contribution : 4.8876 %
||T1||/||T2|| : 4.4113
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 | | 0.916973 |
| 5 6 | 2 1 | 82 | | 0.322169 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.112933 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072743 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048124 |
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7352 %
Double Excitation Contribution : 6.2648 %
||T1||/||T2|| : 3.8681
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 | | -0.309471 |
| 5 6 | 2 1 | 82 | | 0.901350 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.056693 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.070216 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.073768 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071330 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.050493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193634
Printed all double excitations greater than 0.050059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3642 %
Double Excitation Contribution : 9.6358 %
||T1||/||T2|| : 3.0623
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 | | 0.935554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.062213 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.178264 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.111189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190120
Printed all double excitations greater than 0.062083
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= 0.729749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307960 8.380014
2 0.729687 19.855798
Converged root to diff. 0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.600583723501273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1400 %
Double Excitation Contribution : 4.8600 %
||T1||/||T2|| : 4.4245
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 | | 0.917210 |
| 5 6 | 2 1 | 82 | | 0.321928 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.112452 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072509 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.047947 |
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8180 %
Double Excitation Contribution : 6.1820 %
||T1||/||T2|| : 3.8956
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 | | -0.309061 |
| 5 6 | 2 1 | 82 | | 0.901966 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.055851 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.069336 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.073408 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071101 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.049935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193719
Printed all double excitations greater than 0.049727
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308457 8.393534
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308456 8.393523
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.021814599434890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2104 %
Double Excitation Contribution : 4.7896 %
||T1||/||T2|| : 4.4586
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 | | 0.917805 |
| 5 6 | 2 1 | 82 | | 0.321334 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.111204 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071892 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.047478 |
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043770
*******************************************************************************
--------------------------
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= 0.855354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2525865422 6.8732294454
2 0.7139141622 19.4265925608
3 0.8515540736 23.1719650716
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.077684355565310
@@ 2 2 -198.616356735531269
@@ 2 3 -198.478716824167549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6479 %
Double Excitation Contribution (+/-): 0.2548 % / 1.0973 %
||T1||/||T2|| : 8.5417
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 | | 0.924042 |
| 5 6 | 2 1 | 82 | | 0.353091 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.045789 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033412 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.5462 % / 1.4760 %
||T1||/||T2|| : 6.9608
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 | | -0.219502 |
| 5 6 | 1 1 | 81 | | -0.337012 |
| 5 6 | 2 1 | 82 | | 0.895073 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.029195 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.040927 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6234 %
Double Excitation Contribution (+/-): 0.9494 % / 2.4271 %
||T1||/||T2|| : 5.3494
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 | | 0.939251 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.060754 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039818 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.091965 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.057546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036751
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= 0.851554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252586 6.873211
2 0.713898 19.426158
3 0.851531 23.171343
Converged root to diff. 0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.478739699530308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6479 %
Double Excitation Contribution (+/-): 0.2548 % / 1.0973 %
||T1||/||T2|| : 8.5417
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 | | 0.924046 |
| 5 6 | 2 1 | 82 | | 0.353081 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.045789 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033413 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.5462 % / 1.4760 %
||T1||/||T2|| : 6.9607
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 | | -0.219463 |
| 5 6 | 1 1 | 81 | | -0.336995 |
| 5 6 | 2 1 | 82 | | 0.895088 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.029195 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.040928 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6235 %
Double Excitation Contribution (+/-): 0.9494 % / 2.4271 %
||T1||/||T2|| : 5.3494
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 | | 0.939260 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.060754 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039817 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.091964 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.057545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036750
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= 0.713898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252747 6.877601
2 0.713832 19.424344
Converged root to diff. 0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.616439371548296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6555 %
Double Excitation Contribution (+/-): 0.2536 % / 1.0908 %
||T1||/||T2|| : 8.5661
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 | | 0.924188 |
| 5 6 | 2 1 | 82 | | 0.352821 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.045594 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033313 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0052 %
Double Excitation Contribution (+/-): 0.5384 % / 1.4564 %
||T1||/||T2|| : 7.0093
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 | | -0.219306 |
| 5 6 | 1 1 | 81 | | -0.336531 |
| 5 6 | 2 1 | 82 | | 0.895466 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.028773 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.040679 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197995
Printed all double excitations greater than 0.028248
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253250 6.891289
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253250 6.891290
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.077020641245042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6775 %
Double Excitation Contribution (+/-): 0.2505 % / 1.0720 %
||T1||/||T2|| : 8.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.924588 |
| 5 6 | 2 1 | 82 | | 0.352097 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.044981 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033008 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023000
*******************************************************************************
--------------------------
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= 0.875894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3077763890 8.3750215718
2 0.7297501951 19.8575129351
3 0.8713944893 23.7118502460
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.022494508744785
@@ 3 2 -198.600520702682019
@@ 3 3 -198.458876408469905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1123 %
Double Excitation Contribution : 4.8877 %
||T1||/||T2|| : 4.4113
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 | | 0.916970 |
| 5 7 | 2 1 | 90 | | 0.322178 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.112934 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072744 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048123 |
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7328 %
Double Excitation Contribution : 6.2672 %
||T1||/||T2|| : 3.8673
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 | | -0.309484 |
| 5 7 | 2 1 | 90 | | 0.901332 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.056714 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.070237 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.073780 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071337 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.050508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193631
Printed all double excitations greater than 0.050069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3602 %
Double Excitation Contribution : 9.6398 %
||T1||/||T2|| : 3.0616
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 | | 0.935533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.062234 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.178302 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.111206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190116
Printed all double excitations greater than 0.062096
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= 0.871394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307781 8.375141
2 0.729749 19.857485
3 0.871394 23.711850
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.458876403871159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1124 %
Double Excitation Contribution : 4.8876 %
||T1||/||T2|| : 4.4113
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 | | 0.916973 |
| 5 7 | 2 1 | 90 | | 0.322169 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.112933 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072743 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048124 |
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7352 %
Double Excitation Contribution : 6.2648 %
||T1||/||T2|| : 3.8681
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 | | -0.309471 |
| 5 7 | 2 1 | 90 | | 0.901350 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.056693 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.070216 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.073768 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071330 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.050493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193634
Printed all double excitations greater than 0.050059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3642 %
Double Excitation Contribution : 9.6358 %
||T1||/||T2|| : 3.0623
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 | | 0.935554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.062213 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.178264 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.111189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190120
Printed all double excitations greater than 0.062083
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= 0.729749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307960 8.380014
2 0.729687 19.855798
Converged root to diff. 0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.600583723501273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1400 %
Double Excitation Contribution : 4.8600 %
||T1||/||T2|| : 4.4245
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 | | 0.917210 |
| 5 7 | 2 1 | 90 | | 0.321928 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.112452 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072509 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.047947 |
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8180 %
Double Excitation Contribution : 6.1820 %
||T1||/||T2|| : 3.8956
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 | | -0.309061 |
| 5 7 | 2 1 | 90 | | 0.901966 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.055851 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.069336 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.073408 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071101 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.049935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193719
Printed all double excitations greater than 0.049727
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308457 8.393534
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308456 8.393523
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.021814599434862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2104 %
Double Excitation Contribution : 4.7896 %
||T1||/||T2|| : 4.4586
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 | | 0.917805 |
| 5 7 | 2 1 | 90 | | 0.321334 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.111204 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071892 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.047478 |
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043770
*******************************************************************************
--------------------------
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= 0.855354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2525865422 6.8732294454
2 0.7139141622 19.4265925608
3 0.8515540736 23.1719650716
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.077684355565310
@@ 3 2 -198.616356735531269
@@ 3 3 -198.478716824167549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6479 %
Double Excitation Contribution (+/-): 0.2548 % / 1.0973 %
||T1||/||T2|| : 8.5417
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 | | 0.924042 |
| 5 7 | 2 1 | 90 | | 0.353091 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.045789 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033412 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.5462 % / 1.4760 %
||T1||/||T2|| : 6.9608
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 | | -0.219502 |
| 5 7 | 1 1 | 89 | | -0.337012 |
| 5 7 | 2 1 | 90 | | 0.895073 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.029195 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.040927 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6234 %
Double Excitation Contribution (+/-): 0.9494 % / 2.4271 %
||T1||/||T2|| : 5.3494
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 | | 0.939251 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039818 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.060754 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.091965 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.057546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036751
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= 0.851554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252586 6.873211
2 0.713898 19.426158
3 0.851531 23.171343
Converged root to diff. 0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.478739699530308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6479 %
Double Excitation Contribution (+/-): 0.2548 % / 1.0973 %
||T1||/||T2|| : 8.5417
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 | | 0.924046 |
| 5 7 | 2 1 | 90 | | 0.353081 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.045789 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033413 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.5462 % / 1.4760 %
||T1||/||T2|| : 6.9607
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 | | -0.219463 |
| 5 7 | 1 1 | 89 | | -0.336995 |
| 5 7 | 2 1 | 90 | | 0.895088 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.029195 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.040928 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6235 %
Double Excitation Contribution (+/-): 0.9494 % / 2.4271 %
||T1||/||T2|| : 5.3494
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 | | 0.939260 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039817 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.060754 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.091964 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.057545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036750
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= 0.713898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252747 6.877601
2 0.713832 19.424344
Converged root to diff. 0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.616439371548296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6555 %
Double Excitation Contribution (+/-): 0.2536 % / 1.0908 %
||T1||/||T2|| : 8.5661
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 | | 0.924188 |
| 5 7 | 2 1 | 90 | | 0.352821 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.045594 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033313 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0052 %
Double Excitation Contribution (+/-): 0.5384 % / 1.4564 %
||T1||/||T2|| : 7.0093
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 | | -0.219306 |
| 5 7 | 1 1 | 89 | | -0.336531 |
| 5 7 | 2 1 | 90 | | 0.895466 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.028773 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.040679 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197995
Printed all double excitations greater than 0.028248
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253250 6.891289
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253250 6.891290
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.077020641245014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6775 %
Double Excitation Contribution (+/-): 0.2505 % / 1.0720 %
||T1||/||T2|| : 8.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.924588 |
| 5 7 | 2 1 | 90 | | 0.352097 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.044981 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033008 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023000
*******************************************************************************
--------------------------
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= 0.885097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6366289084 17.3235538247
2 0.8844643903 24.0675003450
3 0.8846667104 24.0730057555
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.693641989378079
@@ 4 2 -198.445806507421167
@@ 4 3 -198.445604187304809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3189 %
Double Excitation Contribution : 99.6811 %
||T1||/||T2|| : 0.0566
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 | | -0.037111 |
| 7 6 | 1 1 | 55 | | -0.037111 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855531 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.287733 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.287733 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.256511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.011294
Printed all double excitations greater than 0.199681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6112 %
Double Excitation Contribution : 5.3888 %
||T1||/||T2|| : 4.1901
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 | | 0.659715 |
| 7 6 | 1 1 | 55 | | 0.659715 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.053891 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.057032 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.194537
Printed all double excitations greater than 0.046427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3119 %
Double Excitation Contribution : 4.6881 %
||T1||/||T2|| : 4.5090
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 | | -0.661148 |
| 7 6 | 1 1 | 55 | | 0.661148 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.056966 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.043397 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.056966 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.043397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043304
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= 0.884667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636643 17.323942
2 0.884464 24.067481
3 0.884666 24.072983
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.445605006550068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3189 %
Double Excitation Contribution : 99.6811 %
||T1||/||T2|| : 0.0566
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 | | -0.037113 |
| 7 6 | 1 1 | 55 | | -0.037113 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855530 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.287734 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.287734 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.256511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.011294
Printed all double excitations greater than 0.199681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6112 %
Double Excitation Contribution : 5.3888 %
||T1||/||T2|| : 4.1901
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 | | 0.659715 |
| 7 6 | 1 1 | 55 | | 0.659715 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.053894 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.057032 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.194537
Printed all double excitations greater than 0.046428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3119 %
Double Excitation Contribution : 4.6881 %
||T1||/||T2|| : 4.5090
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 | | -0.661148 |
| 7 6 | 1 1 | 55 | | 0.661148 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.056966 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.043397 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.056966 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.043397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043304
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= 0.884464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636650 17.324126
2 0.884463 24.067473
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.445807527111441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3189 %
Double Excitation Contribution : 99.6811 %
||T1||/||T2|| : 0.0566
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 | | -0.037115 |
| 7 6 | 1 1 | 55 | | -0.037115 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855530 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.287734 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.287734 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.256511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.011295
Printed all double excitations greater than 0.199681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6112 %
Double Excitation Contribution : 5.3888 %
||T1||/||T2|| : 4.1901
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 | | 0.659715 |
| 7 6 | 1 1 | 55 | | 0.659715 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.053895 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.057032 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.194537
Printed all double excitations greater than 0.046428
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.636650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644387 17.534650
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644159 17.528446
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644165 17.528629
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.686105603013829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3434 %
Double Excitation Contribution : 99.6566 %
||T1||/||T2|| : 0.0587
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 | | -0.038640 |
| 7 6 | 1 1 | 55 | | -0.038640 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.852677 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.288809 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.288809 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.261593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.011720
Printed all double excitations greater than 0.199656
*******************************************************************************
--------------------------
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= 0.885086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6062228083 16.4961617526
2 0.8663553362 23.5747279148
3 0.8850287717 24.0828579439
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.724048089473570
@@ 4 2 -198.463915561576158
@@ 4 3 -198.445242126031047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0205 %
Double Excitation Contribution (+/-): 0.2591 % / 98.7204 %
||T1||/||T2|| : 0.1015
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 | | 0.066125 |
| 7 6 | 1 1 | 55 | | -0.066125 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869314 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.288504 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.288504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.020204
Printed all double excitations greater than 0.198977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5448 %
Double Excitation Contribution (+/-): 0.3779 % / 1.0773 %
||T1||/||T2|| : 8.2292
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 | | 0.255512 |
| 3 2 | 1 1 | 17 | | 0.255512 |
| 6 7 | 1 1 | 70 | | 0.650798 |
| 7 6 | 1 1 | 55 | | 0.650798 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026783 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2224 %
Double Excitation Contribution (+/-): 0.4350 % / 1.3426 %
||T1||/||T2|| : 7.4334
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 | | -0.200806 |
| 3 2 | 1 1 | 17 | | 0.200806 |
| 6 7 | 1 1 | 70 | | -0.669465 |
| 7 6 | 1 1 | 55 | | 0.669465 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.027147 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.028709 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.028709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026665
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= 0.885029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606225 16.496219
2 0.866355 23.574723
3 0.885029 24.082853
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.445242321888372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0206 %
Double Excitation Contribution (+/-): 0.2591 % / 98.7204 %
||T1||/||T2|| : 0.1015
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 | | 0.066126 |
| 7 6 | 1 1 | 55 | | -0.066126 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869314 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.288504 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.288504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.020205
Printed all double excitations greater than 0.198977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5448 %
Double Excitation Contribution (+/-): 0.3779 % / 1.0773 %
||T1||/||T2|| : 8.2292
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 | | 0.255512 |
| 3 2 | 1 1 | 17 | | 0.255512 |
| 6 7 | 1 1 | 70 | | 0.650798 |
| 7 6 | 1 1 | 55 | | 0.650798 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026783 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2224 %
Double Excitation Contribution (+/-): 0.4350 % / 1.3426 %
||T1||/||T2|| : 7.4334
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 | | -0.200806 |
| 3 2 | 1 1 | 17 | | 0.200806 |
| 6 7 | 1 1 | 70 | | -0.669465 |
| 7 6 | 1 1 | 55 | | 0.669465 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.027147 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.028709 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.028709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026665
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= 0.866355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606909 16.514832
2 0.866335 23.574178
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.463935777339742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0265 %
Double Excitation Contribution (+/-): 0.2590 % / 98.7145 %
||T1||/||T2|| : 0.1018
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 | | 0.066343 |
| 7 6 | 1 1 | 55 | | -0.066343 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869042 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.288624 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.288624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.020264
Printed all double excitations greater than 0.198971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5465 %
Double Excitation Contribution (+/-): 0.3774 % / 1.0761 %
||T1||/||T2|| : 8.2340
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 | | 0.255483 |
| 3 2 | 1 1 | 17 | | 0.255483 |
| 6 7 | 1 1 | 70 | | 0.650816 |
| 7 6 | 1 1 | 55 | | 0.650816 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026767 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024112
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615760 16.755673
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615477 16.747976
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615486 16.748219
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.714785138836788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1122 %
Double Excitation Contribution (+/-): 0.2567 % / 98.6311 %
||T1||/||T2|| : 0.1061
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 | | 0.069351 |
| 7 6 | 1 1 | 55 | | -0.069351 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.865698 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.290006 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.290006 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.202163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.021092
Printed all double excitations greater than 0.198885
*******************************************************************************
--------------------------
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= 0.832791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6706778209 18.2500718652
2 0.7482456017 20.3607985521
3 0.8288080381 22.5530139606
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.659593076858329
@@ 5 2 -198.582025296012119
@@ 5 3 -198.501462859658147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0939 %
Double Excitation Contribution : 4.9061 %
||T1||/||T2|| : 4.4026
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 | | 0.364474 |
| 3 7 | 1 1 | 129 | | 0.364474 |
| 5 1 | 1 2 | 29 | | 0.793061 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062302 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.081079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195032
Printed all double excitations greater than 0.044299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6792 %
Double Excitation Contribution : 5.3208 %
||T1||/||T2|| : 4.2183
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 | | 0.684381 |
| 3 7 | 1 1 | 129 | | -0.684381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.064763 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.064763 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.047716 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047716 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.070645 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.070645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194606
Printed all double excitations greater than 0.046134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6820 %
Double Excitation Contribution : 6.3180 %
||T1||/||T2|| : 3.8507
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 | | -0.551004 |
| 3 7 | 1 1 | 129 | | -0.551004 |
| 5 1 | 1 2 | 29 | | 0.525429 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.068726 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.068726 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.052029 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.062735 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.059268 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.059268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.193579
Printed all double excitations greater than 0.050271
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= 0.828808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670683 18.250212
2 0.748243 20.360723
3 0.828807 22.552996
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 -198.501463519094216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0940 %
Double Excitation Contribution : 4.9060 %
||T1||/||T2|| : 4.4026
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 | | 0.364520 |
| 3 7 | 1 1 | 129 | | 0.364520 |
| 5 1 | 1 2 | 29 | | 0.793019 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062299 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.081076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195032
Printed all double excitations greater than 0.044299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6807 %
Double Excitation Contribution : 5.3193 %
||T1||/||T2|| : 4.2189
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 | | 0.684388 |
| 3 7 | 1 1 | 129 | | -0.684388 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.064753 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.064753 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.047710 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047710 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.070628 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.070628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6839 %
Double Excitation Contribution : 6.3161 %
||T1||/||T2|| : 3.8513
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 | | -0.551005 |
| 3 7 | 1 1 | 129 | | -0.551005 |
| 5 1 | 1 2 | 29 | | 0.525444 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.068714 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.068714 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.052026 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.062732 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.059251 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.059251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.193581
Printed all double excitations greater than 0.050264
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= 0.748243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670812 18.253726
2 0.748158 20.358414
Converged root to diff. 0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.582112937023936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1136 %
Double Excitation Contribution : 4.8864 %
||T1||/||T2|| : 4.4119
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 | | 0.365578 |
| 3 7 | 1 1 | 129 | | 0.365578 |
| 5 1 | 1 2 | 29 | | 0.792216 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062144 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.080883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7156 %
Double Excitation Contribution : 5.2844 %
||T1||/||T2|| : 4.2336
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 | | 0.684519 |
| 3 7 | 1 1 | 129 | | -0.684519 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.064532 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.064532 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.047603 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047603 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.070298 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.070298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045976
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670932 18.256987
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670932 18.256983
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.659339088619561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1307 %
Double Excitation Contribution : 4.8693 %
||T1||/||T2|| : 4.4200
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 | | 0.366551 |
| 3 7 | 1 1 | 129 | | 0.366551 |
| 5 1 | 1 2 | 29 | | 0.791465 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062002 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.080705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044133
*******************************************************************************
--------------------------
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= 0.733222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4888243974 13.3015884896
2 0.7109295234 19.3453764076
3 0.7321226680 19.9220712073
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.841446500315357
@@ 5 2 -198.619341374337864
@@ 5 3 -198.598148229760199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2514 %
Double Excitation Contribution (+/-): 0.1552 % / 0.5934 %
||T1||/||T2|| : 11.5141
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 | | 0.914354 |
| 5 1 | 2 2 | 30 | | 0.381194 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007000 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009532 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009598 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005006 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004615 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006954 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004468 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004227 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005274 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004074 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011725 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005901 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004897 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004897 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004231 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006867 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004928 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007994 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004181 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007994 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004181 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014217 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008477 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004518 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003924 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003924 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009141 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005032 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004823 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003591 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006954 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013937 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008891 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004172 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007789 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009076 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007345 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003537 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006614 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008612 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005272 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003675 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004226 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003708 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003537 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006614 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008612 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005272 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003675 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004226 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003708 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003893 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003749 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003521 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003893 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008440 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004193 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003916 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004193 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003916 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007530 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003838 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004094 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003775 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003511 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008361 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003553 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012470 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005217 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003838 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004094 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003775 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008361 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003553 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012470 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005217 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003511 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008071 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003938 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005142 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003753 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009019 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003780 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005473 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004958 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007207 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006567 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005476 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007814 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004343 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004432 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003753 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003753 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008071 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003938 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005142 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003753 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009019 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003780 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005473 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004958 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007207 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006567 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005476 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007814 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004343 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003753 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004432 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7768 %
Double Excitation Contribution (+/-): 0.5567 % / 1.6665 %
||T1||/||T2|| : 6.6317
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 | | 0.684417 |
| 3 7 | 1 1 | 129 | | 0.684417 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.032660 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.032660 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.051690 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.051690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2422 %
Double Excitation Contribution (+/-): 0.4903 % / 3.2676 %
||T1||/||T2|| : 5.0607
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 | | -0.688052 |
| 3 7 | 1 1 | 129 | | 0.688052 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.089536 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.089536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038770
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= 0.732123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488825 13.301615
2 0.710926 19.345274
3 0.732119 19.921971
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.598151901382664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2514 %
Double Excitation Contribution (+/-): 0.1552 % / 0.5934 %
||T1||/||T2|| : 11.5141
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 | | 0.914354 |
| 5 1 | 2 2 | 30 | | 0.381194 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007000 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009532 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009598 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005006 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004615 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006954 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004468 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004227 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005274 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004074 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011725 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005901 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004897 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004897 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004231 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006867 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004928 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007994 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004181 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007994 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004181 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014217 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008477 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004518 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003924 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003924 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009141 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005032 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004823 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003591 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006954 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013937 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008891 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004172 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007789 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009076 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007345 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003537 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006614 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008612 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005272 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003675 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004226 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003708 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003537 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006614 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008612 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005272 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003675 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004226 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003708 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003893 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003749 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003521 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003893 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008440 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004193 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003916 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004193 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003916 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007530 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003838 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004094 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003775 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003511 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008361 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003553 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012470 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005217 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003838 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004094 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003775 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008361 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003553 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012470 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005217 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003511 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008071 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003938 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005142 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003753 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009019 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003780 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005473 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004958 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007207 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006567 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005476 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007814 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004343 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004432 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003753 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003753 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008071 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003938 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005142 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003753 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009019 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003780 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005473 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004958 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007207 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006567 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005476 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007814 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004343 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003753 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004432 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7768 %
Double Excitation Contribution (+/-): 0.5567 % / 1.6665 %
||T1||/||T2|| : 6.6317
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 | | 0.684417 |
| 3 7 | 1 1 | 129 | | 0.684417 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.032660 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.032660 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.051690 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.051690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2422 %
Double Excitation Contribution (+/-): 0.4903 % / 3.2676 %
||T1||/||T2|| : 5.0607
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 | | -0.688052 |
| 3 7 | 1 1 | 129 | | 0.688052 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.089536 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.089536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038770
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= 0.710926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488844 13.302120
2 0.710907 19.344774
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.619363530488187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2514 %
Double Excitation Contribution (+/-): 0.1552 % / 0.5934 %
||T1||/||T2|| : 11.5141
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 | | 0.914352 |
| 5 1 | 2 2 | 30 | | 0.381196 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007000 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009532 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009598 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005006 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004615 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006954 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004468 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004227 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005274 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004074 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011725 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005901 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004897 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004897 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004231 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006867 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004928 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007994 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004181 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007994 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004181 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014217 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008477 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004518 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003924 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003924 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009141 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005032 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004823 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003591 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006954 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013937 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008891 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004172 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007789 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009075 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007345 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003537 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006614 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008612 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005272 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003675 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004226 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003708 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003537 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006614 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008612 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005272 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003675 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004226 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003708 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003893 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003749 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003521 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003893 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008440 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004193 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003916 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004193 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003916 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007530 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003839 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004094 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003775 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003511 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008361 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003553 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012470 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005217 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003839 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004094 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003775 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008361 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003553 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012470 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005217 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003511 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008071 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003938 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005142 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003753 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009019 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003780 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005472 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004958 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007209 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006567 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005476 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007814 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004343 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004432 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003753 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003753 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008071 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003938 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005142 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003753 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009019 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003780 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005472 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004958 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007209 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006567 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005476 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007814 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004343 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003753 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004432 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7796 %
Double Excitation Contribution (+/-): 0.5558 % / 1.6646 %
||T1||/||T2|| : 6.6360
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 | | 0.684432 |
| 3 7 | 1 1 | 129 | | 0.684432 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.032637 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.032637 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.051665 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.051665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029802
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489156 13.310600
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489155 13.310594
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.841115562307266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2558 %
Double Excitation Contribution (+/-): 0.1545 % / 0.5897 %
||T1||/||T2|| : 11.5486
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 | | 0.914418 |
| 5 1 | 2 2 | 30 | | 0.381061 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.006974 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009495 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009582 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004998 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004611 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006935 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004454 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004216 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005268 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004067 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011705 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005892 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004885 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004885 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004228 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006858 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004924 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007939 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004177 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007939 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004177 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014171 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008453 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004510 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003915 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003915 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009130 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005027 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004821 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003589 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006935 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013852 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008859 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004168 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007759 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009052 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007332 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003530 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006559 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008547 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005263 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003664 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004215 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003705 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003530 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006559 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008547 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005263 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003664 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004215 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003705 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003886 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003750 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003512 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003886 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008402 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004186 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003917 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004186 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003917 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007522 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003817 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004096 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003771 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003510 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008322 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003544 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012432 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005204 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003817 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004096 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003771 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008322 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003544 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012432 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005204 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003510 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008004 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003934 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005109 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003741 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008950 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003771 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005425 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004930 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007109 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006491 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005441 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007791 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004333 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004374 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003718 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003718 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008004 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003934 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005109 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003741 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008950 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003771 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005425 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004930 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007109 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006491 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005441 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007791 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004333 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003718 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004374 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.003451
*******************************************************************************
--------------------------
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= 0.825953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5160323066 14.0419533594
2 0.6435591633 17.5121356549
3 0.8261048357 22.4794560814
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.814238591150598
@@ 6 2 -198.686711734422857
@@ 6 3 -198.504166062062666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5454 %
Double Excitation Contribution : 11.4546 %
||T1||/||T2|| : 2.7803
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 | | 0.883213 |
| 5 2 | 2 1 | 32 | | 0.314657 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.220473 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.092938 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.118114 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.079560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.188197
Printed all double excitations greater than 0.067689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3721 %
Double Excitation Contribution : 5.6279 %
||T1||/||T2|| : 4.0949
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 | | 0.957285 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.066517 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.089385 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.053793 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065546 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050597 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.056593 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.049140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1298 %
Double Excitation Contribution : 5.8702 %
||T1||/||T2|| : 4.0044
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 | | 0.946140 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.054779 |
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062728 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.080985 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.050491 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.062965 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.051254 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.055390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194041
Printed all double excitations greater than 0.048457
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= 0.826105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516032 14.041945
2 0.643560 17.512145
3 0.826105 22.479464
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 -198.504165766282966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5454 %
Double Excitation Contribution : 11.4546 %
||T1||/||T2|| : 2.7803
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 | | 0.883213 |
| 5 2 | 2 1 | 32 | | 0.314657 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.220473 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.092938 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.118114 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.079560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.188197
Printed all double excitations greater than 0.067689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3721 %
Double Excitation Contribution : 5.6279 %
||T1||/||T2|| : 4.0949
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 | | 0.957285 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.066517 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.089385 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.053793 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065546 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050597 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.056593 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.049140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1298 %
Double Excitation Contribution : 5.8702 %
||T1||/||T2|| : 4.0044
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 | | 0.946140 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.054779 |
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062728 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.080985 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.050491 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.062965 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.051254 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.055390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194041
Printed all double excitations greater than 0.048457
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= 0.643560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516437 14.052968
2 0.643352 17.506493
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= 0.643352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516437 14.052978
2 0.643351 17.506481
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.686919532458887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7057 %
Double Excitation Contribution : 11.2943 %
||T1||/||T2|| : 2.8025
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 | | 0.884142 |
| 5 2 | 2 1 | 32 | | 0.314591 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.218313 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.092194 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.117372 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.078771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.188367
Printed all double excitations greater than 0.067214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4505 %
Double Excitation Contribution : 5.5495 %
||T1||/||T2|| : 4.1255
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 | | 0.957663 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.066163 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.088663 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.053207 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064831 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.049920 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.055921 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.048478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194371
Printed all double excitations greater than 0.047115
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516707 14.060317
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516707 14.060304
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 -198.813564208653872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8082 %
Double Excitation Contribution : 11.1918 %
||T1||/||T2|| : 2.8169
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 | | 0.884733 |
| 5 2 | 2 1 | 32 | | 0.314556 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.216927 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.091714 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.116882 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.078276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.188476
Printed all double excitations greater than 0.066908
*******************************************************************************
--------------------------
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= 0.820265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4806277951 13.0785475942
2 0.6302037527 17.1487164446
3 0.8208731949 22.3370958933
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.849643102649765
@@ 6 2 -198.700067145066100
@@ 6 3 -198.509397702871667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7123 %
Double Excitation Contribution (+/-): 0.2516 % / 2.0360 %
||T1||/||T2|| : 6.5355
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 | | 0.921165 |
| 5 2 | 2 1 | 32 | | 0.346012 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.084479 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.053187 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.5348 % / 1.2905 %
||T1||/||T2|| : 7.3340
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 | | 0.974555 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.033101 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.045232 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.038558 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028739 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9069 %
Double Excitation Contribution (+/-): 0.5206 % / 1.5725 %
||T1||/||T2|| : 6.8392
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 | | 0.960917 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.032008 |
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031160 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.040426 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.037466 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.030116 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.029973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028935
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= 0.820873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480628 13.078559
2 0.630207 17.148792
3 0.820876 22.337165
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.509395174833315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7123 %
Double Excitation Contribution (+/-): 0.2516 % / 2.0360 %
||T1||/||T2|| : 6.5355
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 | | 0.921165 |
| 5 2 | 2 1 | 32 | | 0.346012 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.084479 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.053187 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.5348 % / 1.2905 %
||T1||/||T2|| : 7.3340
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 | | 0.974555 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.033101 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.045232 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.038558 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028739 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9069 %
Double Excitation Contribution (+/-): 0.5206 % / 1.5725 %
||T1||/||T2|| : 6.8392
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 | | 0.960917 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.032008 |
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031160 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.040426 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.037466 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.030116 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.029973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028935
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= 0.630207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480941 13.087057
2 0.629952 17.141862
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= 0.629952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480940 13.087053
2 0.629951 17.141835
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.700320046904494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7462 %
Double Excitation Contribution (+/-): 0.2497 % / 2.0041 %
||T1||/||T2|| : 6.5856
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 | | 0.921478 |
| 5 2 | 2 1 | 32 | | 0.345636 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.083472 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.052805 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution (+/-): 0.5265 % / 1.2711 %
||T1||/||T2|| : 7.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974678 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.032915 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.044866 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.038214 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028381 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481175 13.093434
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481175 13.093438
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.849095907827603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7707 %
Double Excitation Contribution (+/-): 0.2484 % / 1.9809 %
||T1||/||T2|| : 6.6224
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 | | 0.921704 |
| 5 2 | 2 1 | 32 | | 0.345368 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.082723 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.052518 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029862
*******************************************************************************
--------------------------
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= 0.825953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5160323066 14.0419533594
2 0.6435591633 17.5121356549
3 0.8261048357 22.4794560814
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.814238591150598
@@ 7 2 -198.686711734422829
@@ 7 3 -198.504166062062637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5454 %
Double Excitation Contribution : 11.4546 %
||T1||/||T2|| : 2.7803
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 | | 0.883213 |
| 5 3 | 2 1 | 40 | | 0.314657 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.220473 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.092938 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.118114 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.079560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.188197
Printed all double excitations greater than 0.067689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3721 %
Double Excitation Contribution : 5.6279 %
||T1||/||T2|| : 4.0949
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 | | 0.957285 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.066517 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.089385 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.053793 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065546 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.049140 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.056593 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1298 %
Double Excitation Contribution : 5.8702 %
||T1||/||T2|| : 4.0044
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 | | 0.946140 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.054779 |
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062728 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.080985 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.050491 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.051254 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.062965 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.055390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194041
Printed all double excitations greater than 0.048457
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= 0.826105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516032 14.041945
2 0.643560 17.512145
3 0.826105 22.479464
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 -198.504165766282938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5454 %
Double Excitation Contribution : 11.4546 %
||T1||/||T2|| : 2.7803
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 | | 0.883213 |
| 5 3 | 2 1 | 40 | | 0.314657 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.220473 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.092938 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.118114 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.079560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.188197
Printed all double excitations greater than 0.067689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3721 %
Double Excitation Contribution : 5.6279 %
||T1||/||T2|| : 4.0949
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 | | 0.957285 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.066517 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.089385 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.053793 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065546 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.049140 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.056593 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1298 %
Double Excitation Contribution : 5.8702 %
||T1||/||T2|| : 4.0044
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 | | 0.946140 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.054779 |
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062728 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.080985 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.050491 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.051254 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.062965 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.055390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194041
Printed all double excitations greater than 0.048457
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= 0.643560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516437 14.052968
2 0.643352 17.506493
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= 0.643352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516437 14.052978
2 0.643351 17.506481
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.686919532458859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7057 %
Double Excitation Contribution : 11.2943 %
||T1||/||T2|| : 2.8025
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 | | 0.884142 |
| 5 3 | 2 1 | 40 | | 0.314591 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.218313 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.092194 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.117372 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.078771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.188367
Printed all double excitations greater than 0.067214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4505 %
Double Excitation Contribution : 5.5495 %
||T1||/||T2|| : 4.1255
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 | | 0.957663 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.066163 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.088663 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.053207 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064831 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.048478 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.055921 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.049920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194371
Printed all double excitations greater than 0.047115
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516707 14.060317
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516707 14.060304
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 -198.813564208653872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8082 %
Double Excitation Contribution : 11.1918 %
||T1||/||T2|| : 2.8169
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 | | 0.884733 |
| 5 3 | 2 1 | 40 | | 0.314556 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.216927 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.091714 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.116882 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.078276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.188476
Printed all double excitations greater than 0.066908
*******************************************************************************
--------------------------
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= 0.820265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4806277951 13.0785475942
2 0.6302037527 17.1487164446
3 0.8208731949 22.3370958933
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.849643102649765
@@ 7 2 -198.700067145066100
@@ 7 3 -198.509397702871667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7123 %
Double Excitation Contribution (+/-): 0.2516 % / 2.0360 %
||T1||/||T2|| : 6.5355
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 | | 0.921165 |
| 5 3 | 2 1 | 40 | | 0.346012 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.084479 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.053187 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.5348 % / 1.2905 %
||T1||/||T2|| : 7.3340
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 | | 0.974555 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.033101 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.045232 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.038558 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028739 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9069 %
Double Excitation Contribution (+/-): 0.5206 % / 1.5725 %
||T1||/||T2|| : 6.8392
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 | | 0.960917 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.032008 |
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031160 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.040426 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.037466 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.030116 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.029973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028935
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= 0.820873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480628 13.078559
2 0.630207 17.148792
3 0.820876 22.337165
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.509395174833315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7123 %
Double Excitation Contribution (+/-): 0.2516 % / 2.0360 %
||T1||/||T2|| : 6.5355
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 | | 0.921165 |
| 5 3 | 2 1 | 40 | | 0.346012 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.084479 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.053187 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.5348 % / 1.2905 %
||T1||/||T2|| : 7.3340
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 | | 0.974555 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.033101 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.045232 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.038558 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028739 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9069 %
Double Excitation Contribution (+/-): 0.5206 % / 1.5725 %
||T1||/||T2|| : 6.8392
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 | | 0.960917 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.032008 |
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031160 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.040426 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.037466 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.030116 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.029973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028935
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= 0.630207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480941 13.087057
2 0.629952 17.141862
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= 0.629952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480940 13.087053
2 0.629951 17.141835
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.700320046904466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7462 %
Double Excitation Contribution (+/-): 0.2497 % / 2.0041 %
||T1||/||T2|| : 6.5856
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 | | 0.921478 |
| 5 3 | 2 1 | 40 | | 0.345636 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.083472 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.052805 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution (+/-): 0.5265 % / 1.2711 %
||T1||/||T2|| : 7.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974678 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.032915 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.044866 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.038214 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028381 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481175 13.093434
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481175 13.093438
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.849095907827603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7707 %
Double Excitation Contribution (+/-): 0.2484 % / 1.9809 %
||T1||/||T2|| : 6.6224
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 | | 0.921704 |
| 5 3 | 2 1 | 40 | | 0.345368 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.082723 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.052518 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029862
*******************************************************************************
--------------------------
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= 0.913528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7437388813 20.2381644514
2 0.7483396760 20.3633584439
3 0.7665085445 20.8577585035
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.586532016424229
@@ 8 2 -198.581931221716530
@@ 8 3 -198.563762353281021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9262 %
Double Excitation Contribution : 34.0738 %
||T1||/||T2|| : 1.3910
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 | | 0.571552 |
| 3 6 | 1 1 | 55 | | -0.571552 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.346362 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.120954 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.122843 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.346362 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.122843 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.120954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.162390
Printed all double excitations greater than 0.116746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6420 %
Double Excitation Contribution : 5.3580 %
||T1||/||T2|| : 4.2028
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 | | 0.684242 |
| 3 6 | 1 1 | 55 | | 0.684242 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.047826 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.047826 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.064992 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.064992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9647 %
Double Excitation Contribution : 67.0353 %
||T1||/||T2|| : 0.7013
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 | | 0.401921 |
| 3 6 | 1 1 | 55 | | -0.401921 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.513634 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | -0.169592 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | -0.170810 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.513634 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | 0.170810 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | 0.169592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.114830
Printed all double excitations greater than 0.163750
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744595 20.261468
2 0.748177 20.358926
3 0.768913 20.923191
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744585 20.261196
2 0.748178 20.358960
3 0.768874 20.922116
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.561397258263497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7562 %
Double Excitation Contribution : 28.2438 %
||T1||/||T2|| : 1.5939
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 | | 0.596218 |
| 3 6 | 1 1 | 55 | | -0.596218 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.309333 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.108860 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.110613 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.309333 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.110613 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.108860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.169418
Printed all double excitations greater than 0.106290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7068 %
Double Excitation Contribution : 5.2932 %
||T1||/||T2|| : 4.2299
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 | | 0.684486 |
| 3 6 | 1 1 | 55 | | 0.684486 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.047630 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.047630 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.064586 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.064586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194635
Printed all double excitations greater than 0.046014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9880 %
Double Excitation Contribution : 73.0120 %
||T1||/||T2|| : 0.6080
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 | | 0.363307 |
| 3 6 | 1 1 | 55 | | -0.363307 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.537308 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | -0.178285 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | -0.179566 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.537308 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | 0.179566 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | 0.178285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.103900
Printed all double excitations greater than 0.170894
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= 0.748178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744685 20.263901
2 0.748157 20.358379
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.582114209719663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4754 %
Double Excitation Contribution : 27.5246 %
||T1||/||T2|| : 1.6227
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 | | 0.599190 |
| 3 6 | 1 1 | 55 | | -0.599190 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.304473 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.107258 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.108986 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.304473 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.108986 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.107258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.170265
Printed all double excitations greater than 0.104928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7149 %
Double Excitation Contribution : 5.2851 %
||T1||/||T2|| : 4.2333
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 | | 0.684518 |
| 3 6 | 1 1 | 55 | | 0.684518 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.047605 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.047605 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.064535 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.064535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194643
Printed all double excitations greater than 0.045979
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744697 20.264234
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.585573960669336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4754 %
Double Excitation Contribution : 27.5246 %
||T1||/||T2|| : 1.6227
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 | | 0.599190 |
| 3 6 | 1 1 | 55 | | -0.599190 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.304473 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.107258 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.108986 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.304473 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.108986 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.107258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.170265
Printed all double excitations greater than 0.104928
*******************************************************************************
--------------------------
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= 0.917051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7319731534 19.9180027081
2 0.7508266089 20.4310313290
3 0.7667661177 20.8647674278
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.598297744359996
@@ 8 2 -198.579444288871343
@@ 8 3 -198.563504780046884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6561 %
Double Excitation Contribution (+/-): 0.4973 % / 3.8466 %
||T1||/||T2|| : 4.6926
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 | | 0.686009 |
| 3 6 | 1 1 | 55 | | 0.686009 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.101250 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.101250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0926 %
Double Excitation Contribution (+/-): 0.5463 % / 1.3612 %
||T1||/||T2|| : 7.1712
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 | | 0.696269 |
| 3 6 | 1 1 | 55 | | -0.696269 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.033174 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.033174 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027762 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8938 %
Double Excitation Contribution (+/-): 0.2785 % / 67.8278 %
||T1||/||T2|| : 0.6843
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 | | 0.389668 |
| 3 6 | 1 1 | 55 | | 0.389668 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.521018 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.173245 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.174726 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.521018 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.174726 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.173245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.112949
Printed all double excitations greater than 0.165053
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732103 19.921523
2 0.750667 20.426687
3 0.769928 20.950815
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732108 19.921676
2 0.750680 20.427031
3 0.769864 20.949062
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.560407001880947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1424 %
Double Excitation Contribution (+/-): 0.4914 % / 3.3662 %
||T1||/||T2|| : 4.9923
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 | | 0.687704 |
| 3 6 | 1 1 | 55 | | 0.687704 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.091628 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.091628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1208 %
Double Excitation Contribution (+/-): 0.5377 % / 1.3415 %
||T1||/||T2|| : 7.2258
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 | | 0.696378 |
| 3 6 | 1 1 | 55 | | -0.696378 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.032949 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.032949 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027565 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0373 %
Double Excitation Contribution (+/-): 0.2678 % / 71.6949 %
||T1||/||T2|| : 0.6242
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 | | 0.364456 |
| 3 6 | 1 1 | 55 | | 0.364456 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.535613 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.178633 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.180129 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.535613 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.180129 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.178633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.105900
Printed all double excitations greater than 0.169662
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= 0.750680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732106 19.921605
2 0.750649 20.426208
Converged root to diff. 0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.579621533303225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1950 %
Double Excitation Contribution (+/-): 0.4910 % / 3.3140 %
||T1||/||T2|| : 5.0281
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 | | 0.687889 |
| 3 6 | 1 1 | 55 | | 0.687889 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.090525 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.090525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1229 %
Double Excitation Contribution (+/-): 0.5371 % / 1.3400 %
||T1||/||T2|| : 7.2300
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 | | 0.696389 |
| 3 6 | 1 1 | 55 | | -0.696389 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.032933 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.032933 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027548 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027402
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.732106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732122 19.922061
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.598148609913665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2444 %
Double Excitation Contribution (+/-): 0.4902 % / 3.2654 %
||T1||/||T2|| : 5.0623
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 | | 0.688058 |
| 3 6 | 1 1 | 55 | | 0.688058 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.089484 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.089484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038759
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7592750635
Total MP2 energy: -199.3114994056
Total CC2 energy: -199.3165330414
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8750907 | 23.81243 | 192060.204 | 96.19 |
| ^1Ag | 2 | 0.9134784 | 24.85701 | 200485.329 | 94.80 |
| ^1Ag | 3 | 0.9340937 | 25.41798 | 205009.875 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8279209 | 22.52887 | 181707.632 | 98.95 |
| ^3Ag | 2 | 0.8589570 | 23.37341 | 188519.271 | 98.67 |
| ^3Ag | 3 | 0.9109455 | 24.78809 | 199929.437 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3109025 | 8.46009 | 68235.219 | 96.81 |
| ^1B3u | 2 | 0.7201611 | 19.59658 | 158057.088 | 95.31 |
| ^1B3u | 3 | 0.8634249 | 23.49499 | 189499.851 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2565003 | 6.97973 | 56295.309 | 99.01 |
| ^3B3u | 2 | 0.7058408 | 19.20691 | 154914.155 | 98.37 |
| ^3B3u | 3 | 0.8441154 | 22.96955 | 185261.904 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3109025 | 8.46009 | 68235.219 | 96.81 |
| ^1B2u | 2 | 0.7201611 | 19.59658 | 158057.088 | 95.31 |
| ^1B2u | 3 | 0.8634249 | 23.49499 | 189499.851 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2565003 | 6.97973 | 56295.309 | 99.01 |
| ^3B2u | 2 | 0.7058408 | 19.20691 | 154914.155 | 98.37 |
| ^3B2u | 3 | 0.8441154 | 22.96955 | 185261.904 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8750908 | 23.81243 | 192060.239 | 95.81 |
| ^1B1g | 2 | 0.8752588 | 23.81700 | 192097.102 | 96.03 |
| ^1B1g | 3 | 0.9621836 | 26.18235 | 211174.884 | 93.97 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8589572 | 23.37341 | 188519.318 | 98.67 |
| ^3B1g | 2 | 0.8757655 | 23.83079 | 192208.303 | 98.47 |
| ^3B1g | 3 | 0.9558102 | 26.00892 | 209776.096 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6706134 | 18.24832 | 147182.634 | 96.44 |
| ^1B1u | 2 | 0.7384889 | 20.09530 | 162079.573 | 95.76 |
| ^1B1u | 3 | 0.8194846 | 22.29931 | 179856.070 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4986187 | 13.56811 | 109434.155 | 99.44 |
| ^3B1u | 2 | 0.7050631 | 19.18574 | 154743.455 | 98.67 |
| ^3B1u | 3 | 0.7260528 | 19.75690 | 159350.161 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5345399 | 14.54557 | 117317.947 | 95.51 |
| ^1B2g | 2 | 0.6335747 | 17.24044 | 139053.571 | 95.58 |
| ^1B2g | 3 | 0.8168989 | 22.22895 | 179288.573 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4903362 | 13.34273 | 107616.347 | 98.78 |
| ^3B2g | 2 | 0.6208354 | 16.89379 | 136257.617 | 98.45 |
| ^3B2g | 3 | 0.8132803 | 22.13048 | 178494.386 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5345399 | 14.54557 | 117317.947 | 95.51 |
| ^1B3g | 2 | 0.6335747 | 17.24044 | 139053.571 | 95.58 |
| ^1B3g | 3 | 0.8168989 | 22.22895 | 179288.573 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4903362 | 13.34273 | 107616.347 | 98.78 |
| ^3B3g | 2 | 0.6208354 | 16.89379 | 136257.617 | 98.45 |
| ^3B3g | 3 | 0.8132803 | 22.13048 | 178494.386 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7384894 | 20.09532 | 162079.688 | 95.76 |
| ^1Au | 2 | 0.7407438 | 20.15667 | 162574.482 | 95.91 |
| ^1Au | 3 | 1.0987606 | 29.89880 | 241150.066 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7260543 | 19.75694 | 159350.507 | 98.51 |
| ^3Au | 2 | 0.7411521 | 20.16778 | 162664.090 | 98.40 |
| ^3Au | 3 | 1.0915969 | 29.70386 | 239577.831 | 97.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4414423546
2 ^1Ag -198.4030546622
3 ^1Ag -198.3824393106
1 ^3Ag -198.4886121465
2 ^3Ag -198.4575760338
3 ^3Ag -198.4055874921
1 ^1B3u -199.0056305051
2 ^1B3u -198.5963719530
3 ^1B3u -198.4531081798
1 ^3B3u -199.0600327367
2 ^3B3u -198.6106922100
3 ^3B3u -198.4724176907
1 ^1B2u -199.0056305051
2 ^1B2u -198.5963719530
3 ^1B2u -198.4531081798
1 ^3B2u -199.0600327367
2 ^3B2u -198.6106922100
3 ^3B2u -198.4724176907
1 ^1B1g -198.4414421946
2 ^1B1g -198.4412742353
3 ^1B1g -198.3543494622
1 ^3B1g -198.4575758213
2 ^3B1g -198.4407675668
3 ^3B1g -198.3607228102
1 ^1B1u -198.6459196117
2 ^1B1u -198.5780441644
3 ^1B1u -198.4970484803
1 ^3B1u -198.8179143372
2 ^3B1u -198.6114699780
3 ^3B1u -198.5904802797
1 ^1B2g -198.7819931369
2 ^1B2g -198.6829583491
3 ^1B2g -198.4996341873
1 ^3B2g -198.8261968833
2 ^3B2g -198.6956976498
3 ^3B2g -198.5032527721
1 ^1B3g -198.7819931369
2 ^1B3g -198.6829583491
3 ^1B3g -198.4996341873
1 ^3B3g -198.8261968833
2 ^3B3g -198.6956976498
3 ^3B3g -198.5032527721
1 ^1Au -198.5780436390
2 ^1Au -198.5757891928
3 ^1Au -198.2177724843
1 ^3Au -198.5904787041
2 ^3Au -198.5753809075
3 ^3Au -198.2249361157
Total SCF energy: -198.7592750635
Total RSTAR energy: -199.3165330414
Total CCSD energy: -199.3130122034
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8122233 | 22.10172 | 178262.415 | 5.61 |
| ^1Ag | 2 | 0.8219914 | 22.36752 | 180406.259 | 6.58 |
| ^1Ag | 3 | 0.8850969 | 24.08471 | 194256.322 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8300760 | 22.58752 | 182180.627 | 99.05 |
| ^3Ag | 2 | 0.8648210 | 23.53298 | 189806.261 | 98.87 |
| ^3Ag | 3 | 0.9117762 | 24.81069 | 200111.738 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3096720 | 8.42660 | 67965.146 | 96.05 |
| ^1B3u | 2 | 0.7310834 | 19.89379 | 160454.263 | 95.47 |
| ^1B3u | 3 | 0.8758940 | 23.83429 | 192236.505 | 93.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2536144 | 6.90120 | 55661.926 | 98.90 |
| ^3B3u | 2 | 0.7146595 | 19.44688 | 156849.636 | 98.56 |
| ^3B3u | 3 | 0.8553537 | 23.27536 | 187728.428 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3096720 | 8.42660 | 67965.146 | 96.05 |
| ^1B2u | 2 | 0.7310834 | 19.89379 | 160454.263 | 95.47 |
| ^1B2u | 3 | 0.8758940 | 23.83429 | 192236.505 | 93.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2536144 | 6.90120 | 55661.926 | 98.90 |
| ^3B2u | 2 | 0.7146595 | 19.44688 | 156849.636 | 98.56 |
| ^3B2u | 3 | 0.8553537 | 23.27536 | 187728.428 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8122233 | 22.10172 | 178262.399 | 3.44 |
| ^1B1g | 2 | 0.8834755 | 24.04059 | 193900.466 | 96.35 |
| ^1B1g | 3 | 0.8850969 | 24.08471 | 194256.305 | 93.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7902809 | 21.50464 | 173446.609 | 8.42 |
| ^3B1g | 2 | 0.8648219 | 23.53300 | 189806.473 | 98.87 |
| ^3B1g | 3 | 0.8850864 | 24.08443 | 194254.016 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6728959 | 18.31043 | 147683.569 | 96.01 |
| ^1B1u | 2 | 0.7472957 | 20.33495 | 164012.440 | 95.97 |
| ^1B1u | 3 | 0.8327905 | 22.66138 | 182776.387 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4879341 | 13.27736 | 107089.152 | 99.35 |
| ^3B1u | 2 | 0.7100268 | 19.32081 | 155832.878 | 98.78 |
| ^3B1u | 3 | 0.7332218 | 19.95198 | 160923.585 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5239857 | 14.25837 | 115001.557 | 92.39 |
| ^1B2g | 2 | 0.6433541 | 17.50656 | 141199.901 | 95.74 |
| ^1B2g | 3 | 0.8259533 | 22.47533 | 181275.795 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4850351 | 13.19848 | 106452.890 | 98.42 |
| ^3B2g | 2 | 0.6291657 | 17.12047 | 138085.900 | 98.64 |
| ^3B2g | 3 | 0.8202651 | 22.32055 | 180027.383 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5239857 | 14.25837 | 115001.557 | 92.39 |
| ^1B3g | 2 | 0.6433541 | 17.50656 | 141199.901 | 95.74 |
| ^1B3g | 3 | 0.8259533 | 22.47533 | 181275.795 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4850351 | 13.19848 | 106452.890 | 98.42 |
| ^3B3g | 2 | 0.6291657 | 17.12047 | 138085.900 | 98.64 |
| ^3B3g | 3 | 0.8202651 | 22.32055 | 180027.383 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7472954 | 20.33494 | 164012.373 | 95.97 |
| ^1Au | 2 | 0.7491739 | 20.38606 | 164424.653 | 95.80 |
| ^1Au | 3 | 0.9135279 | 24.85836 | 200496.191 | 0.88 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7332219 | 19.95198 | 160923.609 | 98.63 |
| ^3Au | 2 | 0.7497783 | 20.40251 | 164557.312 | 98.61 |
| ^3Au | 3 | 0.9170510 | 24.95423 | 201269.439 | 3.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5007888711
2 ^1Ag -198.4910207996
3 ^1Ag -198.4279152662
1 ^3Ag -198.4829361838
2 ^3Ag -198.4481912383
3 ^3Ag -198.4012360300
1 ^1B3u -199.0033402118
2 ^1B3u -198.5819287827
3 ^1B3u -198.4371182298
1 ^3B3u -199.0593978039
2 ^3B3u -198.5983526710
3 ^3B3u -198.4576585396
1 ^1B2u -199.0033402118
2 ^1B2u -198.5819287827
3 ^1B2u -198.4371182298
1 ^3B2u -199.0593978039
2 ^3B2u -198.5983526710
3 ^3B2u -198.4576585396
1 ^1B1g -198.5007889428
2 ^1B1g -198.4295366673
3 ^1B1g -198.4279153427
1 ^3B1g -198.5227312976
2 ^3B1g -198.4481902720
3 ^3B1g -198.4279257725
1 ^1B1u -198.6401163464
2 ^1B1u -198.5657165322
3 ^1B1u -198.4802216985
1 ^3B1u -198.8250781198
2 ^3B1u -198.6029853617
3 ^3B1u -198.5797903925
1 ^1B2g -198.7890265507
2 ^1B2g -198.6696581101
3 ^1B2g -198.4870588986
1 ^3B2g -198.8279771453
2 ^3B2g -198.6838465425
3 ^3B2g -198.4927470857
1 ^1B3g -198.7890265507
2 ^1B3g -198.6696581101
3 ^1B3g -198.4870588986
1 ^3B3g -198.8279771453
2 ^3B3g -198.6838465425
3 ^3B3g -198.4927470857
1 ^1Au -198.5657168417
2 ^1Au -198.5638383522
3 ^1Au -198.3994843331
1 ^3Au -198.5797902826
2 ^3Au -198.5632339146
3 ^3Au -198.3959611565
Total SCF energy: -198.7592750635
Total RSTAR energy: -199.3130122034
Total CC3 energy: -199.3302708977
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6441653 | 17.52863 | 141377.936 | 0.57 |
| ^1Ag | 2 | 0.6627086 | 18.03322 | 145447.729 | 1.65 |
| ^1Ag | 3 | 0.8844632 | 24.06747 | 194117.228 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8323340 | 22.64896 | 182676.193 | 98.79 |
| ^3Ag | 2 | 0.8663328 | 23.57412 | 190138.075 | 98.55 |
| ^3Ag | 3 | 0.9100312 | 24.76321 | 199728.753 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3084563 | 8.39352 | 67698.332 | 95.21 |
| ^1B3u | 2 | 0.7296872 | 19.85580 | 160147.822 | 93.82 |
| ^1B3u | 3 | 0.8713945 | 23.71185 | 191248.984 | 90.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2532503 | 6.89129 | 55582.006 | 98.68 |
| ^3B3u | 2 | 0.7138315 | 19.42434 | 156667.910 | 98.01 |
| ^3B3u | 3 | 0.8515312 | 23.17134 | 186889.494 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3084563 | 8.39352 | 67698.332 | 95.21 |
| ^1B2u | 2 | 0.7296872 | 19.85580 | 160147.822 | 93.82 |
| ^1B2u | 3 | 0.8713945 | 23.71185 | 191248.984 | 90.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2532503 | 6.89129 | 55582.006 | 98.68 |
| ^3B2u | 2 | 0.7138315 | 19.42434 | 156667.910 | 98.01 |
| ^3B2u | 3 | 0.8515312 | 23.17134 | 186889.494 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6441653 | 17.52863 | 141377.939 | 0.34 |
| ^1B1g | 2 | 0.8844634 | 24.06747 | 194117.270 | 94.61 |
| ^1B1g | 3 | 0.8846659 | 24.07298 | 194161.719 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6154858 | 16.74822 | 135083.509 | 1.11 |
| ^3B1g | 2 | 0.8663351 | 23.57418 | 190138.579 | 98.55 |
| ^3B1g | 3 | 0.8850286 | 24.08285 | 194241.319 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6709318 | 18.25698 | 147252.510 | 95.13 |
| ^1B1u | 2 | 0.7481580 | 20.35841 | 164201.691 | 94.72 |
| ^1B1u | 3 | 0.8288074 | 22.55300 | 181902.192 | 93.68 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4891553 | 13.31059 | 107357.186 | 99.26 |
| ^3B1u | 2 | 0.7109074 | 19.34477 | 156026.131 | 97.78 |
| ^3B1u | 3 | 0.7321190 | 19.92197 | 160681.545 | 96.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5167067 | 14.06030 | 113404.009 | 88.81 |
| ^1B2g | 2 | 0.6433514 | 17.50648 | 141199.302 | 94.45 |
| ^1B2g | 3 | 0.8261051 | 22.47946 | 181309.118 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4811750 | 13.09344 | 105605.703 | 97.77 |
| ^3B2g | 2 | 0.6299509 | 17.14183 | 138258.229 | 98.20 |
| ^3B2g | 3 | 0.8208757 | 22.33716 | 180161.395 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5167067 | 14.06030 | 113404.009 | 88.81 |
| ^1B3g | 2 | 0.6433514 | 17.50648 | 141199.302 | 94.45 |
| ^1B3g | 3 | 0.8261051 | 22.47946 | 181309.118 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4811750 | 13.09344 | 105605.703 | 97.77 |
| ^3B3g | 2 | 0.6299509 | 17.14183 | 138258.229 | 98.20 |
| ^3B3g | 3 | 0.8208757 | 22.33716 | 180161.395 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7446969 | 20.26423 | 163442.084 | 72.48 |
| ^1Au | 2 | 0.7481567 | 20.35838 | 164201.412 | 94.71 |
| ^1Au | 3 | 0.7688736 | 20.92212 | 168748.257 | 26.99 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7321223 | 19.92206 | 160682.268 | 96.24 |
| ^3Au | 2 | 0.7506494 | 20.42621 | 164748.491 | 98.12 |
| ^3Au | 3 | 0.7698639 | 20.94906 | 168965.593 | 28.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6861056161
2 ^1Ag -198.6675622747
3 ^1Ag -198.4458077188
1 ^3Ag -198.4979369118
2 ^3Ag -198.4639380740
3 ^3Ag -198.4202397303
1 ^1B3u -199.0218145994
2 ^1B3u -198.6005837235
3 ^1B3u -198.4588764039
1 ^3B3u -199.0770206412
2 ^3B3u -198.6164393715
3 ^3B3u -198.4787396995
1 ^1B2u -199.0218145994
2 ^1B2u -198.6005837235
3 ^1B2u -198.4588764039
1 ^3B2u -199.0770206412
2 ^3B2u -198.6164393715
3 ^3B2u -198.4787396995
1 ^1B1g -198.6861056030
2 ^1B1g -198.4458075271
3 ^1B1g -198.4456050066
1 ^3B1g -198.7147851388
2 ^3B1g -198.4639357773
3 ^3B1g -198.4452423219
1 ^1B1u -198.6593390886
2 ^1B1u -198.5821129370
3 ^1B1u -198.5014635191
1 ^3B1u -198.8411155623
2 ^3B1u -198.6193635305
3 ^3B1u -198.5981519014
1 ^1B2g -198.8135642087
2 ^1B2g -198.6869195325
3 ^1B2g -198.5041657663
1 ^3B2g -198.8490959078
2 ^3B2g -198.7003200469
3 ^3B2g -198.5093951748
1 ^1B3g -198.8135642087
2 ^1B3g -198.6869195325
3 ^1B3g -198.5041657663
1 ^3B3g -198.8490959078
2 ^3B3g -198.7003200469
3 ^3B3g -198.5093951748
1 ^1Au -198.5855739607
2 ^1Au -198.5821142097
3 ^1Au -198.5613972583
1 ^3Au -198.5981486099
2 ^3Au -198.5796215333
3 ^3Au -198.5604070019
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 82148.458 20631.778
Date and time (Linux) : Thu Jan 23 01:49:32 2020
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 hours 49 minutes 12 seconds
Total wall time used in DALTON: 5 hours 43 minutes 53 seconds
Date and time (Linux) : Thu Jan 23 01:49:32 2020
Host name : nazare063.cluster
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