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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-15.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:04:35 2020
Host name : nazare092.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 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.75000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.7500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 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: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.985107 0.000000 1.000000 0.000000
IC 5.985107 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 84439.43 MHz ( 2.816596 cm-1)
@ Nuclear repulsion energy : 54.000000000000 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 2.61 seconds
Total CPU time used in HERMIT: 2.81 seconds
Total wall time used in HERMIT: 0.74 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
-26.464415 -2.228977 -0.659057
Huckel EHT eigenvalues for symmetry : 2
-0.944098
Huckel EHT eigenvalues for symmetry : 3
-0.944098
Huckel EHT eigenvalues for symmetry : 5
-26.438796 -1.277077 -0.302077
Huckel EHT eigenvalues for symmetry : 6
-0.515902
Huckel EHT eigenvalues for symmetry : 7
-0.515902
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:04:36 2020
Host name : nazare092.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 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -196.733083542 6.14D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.967353
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.582226993 1.51D+00 -8.49D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959228
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.651520785 4.70D-01 -6.93D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.973855
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.658574616 8.24D-02 -7.05D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969234
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -197.658965997 1.14D-02 -3.91D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969970
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -197.658972789 1.31D-03 -6.79D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969878
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.658972909 2.53D-04 -1.20D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969884
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -197.658972913 1.43D-05 -3.33D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969882
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -197.658972913 8.64D-07 -1.19D-11 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.658972912559 8.64D-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 -26.39215708 -2.61679108 -1.04814120 0.47042170 0.59783275
1.30858074 1.76376111 2.02273162 2.73069011 4.24781431
4.40820134 5.07148194 5.16291333 5.62037697 7.85611307
10.99905738 11.39515870 11.91935212 12.09734816 13.70087350
14.83411015 15.23138827 15.36624725
2 B3u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634
4.59897897 5.02616946 6.15104440 10.98970964 12.43256510
14.37515181 14.95270591 15.22010517 17.36515690 30.79650165
33.80391103
3 B2u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634
4.59897897 5.02616946 6.15104440 10.98970964 12.43256510
14.37515181 14.95270591 15.22010517 17.36515690 30.79650165
33.80391103
4 B1g 1.30858074 4.24781431 5.16291333 11.39515870 11.91935212
14.83411015 15.36624725 31.01239196
5 B1u -26.38532878 -1.25938595 0.40410107 1.04340213 1.39757081
1.95029738 2.09831746 2.74351668 4.03130087 5.29980000
5.68983310 5.77032228 6.30572820 6.99667383 9.85853920
11.58891651 12.28021538 14.33471676 14.86526298 15.19656891
15.57762111 17.66632239
6 B2g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790
4.97799417 5.63605769 8.39104125 12.64137218 13.89970363
14.80179212 15.32294135 15.97234988 21.81454945 32.08789893
37.02349806
7 B3g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790
4.97799417 5.63605769 8.39104125 12.64137218 13.89970363
14.80179212 15.32294135 15.97234988 21.81454945 32.08789893
37.02349806
8 Au 1.95029738 5.29980000 6.30572820 12.28021538 14.33471676
15.19656891 17.80437428 31.55811634
E(LUMO) : 0.40410107 au (symmetry 5)
- E(HOMO) : -0.37713425 au (symmetry 6)
------------------------------------------
gap : 0.78123532 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.634 0.341
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.658972912559
@ Nuclear repulsion: 54.000000000000
@ Electronic energy: -251.658972912559
@ Final gradient norm: 0.000000864054
Date and time (Linux) : Wed Jan 22 20:04:36 2020
Host name : nazare092.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 0.7086 -0.0141 0.0025 0.0842 0.0130 -0.0000 0.1169
2 F :s 0.0098 0.6420 0.2659 0.0692 -0.0065 -0.0000 0.7138
3 F :s 0.0003 0.0137 -0.0339 -0.8499 -0.4180 0.0000 -1.8738
4 F :s -0.0024 -0.1087 0.0709 0.0790 -0.0277 -0.0000 1.0804
5 F :s -0.0031 -0.1355 0.1940 2.9378 0.4918 -0.0000 2.4331
6 F :pz -0.0151 -0.4111 0.6931 -0.1889 0.1122 -0.0000 -0.2240
7 F :pz 0.0071 -0.0065 -0.0022 0.1963 -0.2146 0.0000 -0.2353
8 F :pz 0.0086 0.1505 -0.1043 -0.9185 1.4129 -0.0000 2.1316
9 F :pz 0.0035 0.0923 -0.0934 0.3009 -1.7741 -0.0000 -1.3918
10 F :dxx -0.0006 -0.0009 0.0021 -0.0307 -0.0069 0.0063 -0.0532
11 F :dyy -0.0006 -0.0009 0.0021 -0.0307 -0.0069 -0.0063 -0.0532
12 F :dzz -0.0001 0.0051 -0.0044 -0.0293 0.0005 -0.0000 -0.0030
13 F :dxx -0.0000 -0.0081 0.0060 -0.0575 -0.0122 0.0247 -0.1167
14 F :dyy -0.0000 -0.0081 0.0060 -0.0575 -0.0122 -0.0247 -0.1167
15 F :dzz -0.0005 0.0284 -0.0235 -0.0688 -0.1132 0.0000 -0.3042
16 F :dxx -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 0.2975 -1.0578
17 F :dyy -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 -0.2975 -1.0578
18 F :dzz -0.0001 0.0051 -0.0205 -0.5613 -0.0047 0.0000 -0.1232
22 F :fxxz -0.0003 -0.0057 0.0022 0.0953 -0.1328 -0.0003 -0.1551
23 F :fyyz -0.0003 -0.0057 0.0022 0.0953 -0.1328 0.0003 -0.1551
24 F :fzzz -0.0003 -0.0086 0.0044 0.0953 -0.1885 0.0000 -0.3368
25 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 -0.0059 -0.0193
26 F :g500 -0.0002 0.0010 -0.0006 -0.0203 -0.0077 0.0000 -0.0387
27 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 -0.0040 -0.0313
28 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 0.0059 -0.0193
29 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 0.0040 -0.0313
30 F :g500 -0.0000 -0.0007 0.0004 -0.0092 0.0063 -0.0000 0.0103
Orbital 8 9 10 11 12 13
1 F :s -0.1882 -0.0576 0.0000 0.1576 -0.3627 -0.0000
2 F :s -1.0808 -0.2565 0.0000 0.3777 -0.7950 -0.0000
3 F :s 1.4693 -0.2543 0.0000 -4.4504 4.0522 0.0000
4 F :s -2.4469 -4.0645 -0.0000 4.8863 -7.8920 -0.0000
5 F :s -2.4000 0.7671 -0.0000 1.9101 -2.1682 -0.0000
6 F :pz -0.4773 0.1299 0.0000 0.0217 0.2833 -0.0000
7 F :pz -0.5295 3.0028 0.0000 0.0164 0.0328 -0.0000
8 F :pz 3.0454 -10.7353 -0.0000 2.8541 1.4486 0.0000
9 F :pz -0.7303 -0.3419 -0.0000 -1.1145 -0.4852 0.0000
10 F :dxx 0.0553 0.0069 -0.0291 -0.0762 0.1453 -0.0632
11 F :dyy 0.0553 0.0069 0.0291 -0.0762 0.1453 0.0632
12 F :dzz 0.0771 0.0747 0.0000 -0.0215 0.1761 -0.0000
13 F :dxx 0.1168 0.0607 -0.0220 -0.1865 0.3647 -0.0217
14 F :dyy 0.1168 0.0607 0.0220 -0.1865 0.3647 0.0217
15 F :dzz -0.0052 -0.5794 0.0000 -1.0751 -0.0438 0.0000
16 F :dxx 0.7631 -0.5194 0.1646 -1.1841 1.0114 0.1620
17 F :dyy 0.7631 -0.5194 -0.1646 -1.1841 1.0114 -0.1620
18 F :dzz 1.4046 2.3208 0.0000 0.1402 1.7795 0.0000
19 F :fxxz -0.0177 0.0287 -0.0193 -0.0261 -0.0296 0.0226
20 F :fyyz -0.0177 0.0287 0.0193 -0.0261 -0.0296 -0.0226
21 F :fzzz -0.0129 0.0585 0.0000 -0.0024 -0.0148 0.0000
22 F :fxxz -0.2938 1.2370 0.2594 -0.2738 -0.2006 -0.1966
23 F :fyyz -0.2938 1.2370 -0.2594 -0.2738 -0.2006 0.1966
24 F :fzzz -0.4055 0.8784 0.0000 -0.7942 -0.4834 -0.0000
25 F :g500 0.0184 -0.0015 -0.0203 -0.0392 0.0475 -0.0413
26 F :g500 0.0369 -0.0031 0.0000 -0.0783 0.0951 0.0000
27 F :g500 0.0413 0.0225 -0.0149 -0.0524 0.1101 -0.0485
28 F :g500 0.0184 -0.0015 0.0203 -0.0392 0.0475 0.0413
29 F :g500 0.0413 0.0225 0.0149 -0.0524 0.1101 0.0485
30 F :g500 0.0350 0.0720 0.0000 0.0465 0.0917 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591
2 F :px 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398
3 F :px -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995
4 F :px -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562
5 F :dxz -0.0075 0.0057 0.0155 -0.0001 -0.0000 0.1182 0.0157
6 F :dxz -0.0317 0.0149 0.0513 0.0233 0.0000 0.1394 0.0533
7 F :dxz -0.0163 0.0041 0.7680 -0.2180 -0.0000 -0.5735 0.0086
8 F :fxxx -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705
9 F :fxyy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705
10 F :fxzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759
11 F :fxxx 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512
12 F :fxyy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512
13 F :fxzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368
14 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056
15 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056
16 F :g500 -0.0006 0.0007 -0.0061 0.0033 -0.0000 0.0558 0.0046
Orbital 8 9 10 11
1 F :px 0.0488 0.0000 -1.5854 4.9801
2 F :px 0.7068 -0.0000 0.7586 -2.4293
3 F :px -0.7986 -0.0000 0.9859 -5.4310
4 F :px -0.0194 -0.0000 0.3755 -1.0111
5 F :dxz -0.0461 0.0000 0.0683 0.0314
6 F :dxz -0.1555 -0.0000 -1.5177 -1.1259
7 F :dxz 0.6550 0.0000 -0.2064 -0.0758
8 F :fxxx -0.0185 0.0132 -0.0647 0.0190
9 F :fxyy -0.0185 -0.0396 -0.0647 0.0190
10 F :fxzz 0.0557 -0.0000 0.1807 0.1204
11 F :fxxx 0.3017 -0.0254 -0.0539 0.5251
12 F :fxyy 0.3017 0.0761 -0.0539 0.5251
13 F :fxzz -0.5840 0.0000 -0.0670 0.5478
14 F :g500 -0.0477 -0.1276 0.3122 0.1666
15 F :g500 -0.0477 0.3827 0.3122 0.1666
16 F :g500 -0.0340 0.0000 0.0791 0.1222
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591
2 F :py 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398
3 F :py -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995
4 F :py -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562
5 F :dyz -0.0075 0.0057 0.0155 -0.0001 0.0000 0.1182 0.0157
6 F :dyz -0.0317 0.0149 0.0513 0.0233 -0.0000 0.1394 0.0533
7 F :dyz -0.0163 0.0041 0.7680 -0.2180 0.0000 -0.5735 0.0086
8 F :fxxy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705
9 F :fyyy -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705
10 F :fyzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759
11 F :fxxy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512
12 F :fyyy 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512
13 F :fyzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368
14 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056
15 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056
16 F :g500 -0.0006 0.0007 -0.0061 0.0033 0.0000 0.0558 0.0046
Orbital 8 9 10 11
1 F :py 0.0488 0.0000 -1.5854 4.9801
2 F :py 0.7068 0.0000 0.7586 -2.4293
3 F :py -0.7986 -0.0000 0.9859 -5.4310
4 F :py -0.0194 -0.0000 0.3755 -1.0111
5 F :dyz -0.0461 0.0000 0.0683 0.0314
6 F :dyz -0.1555 -0.0000 -1.5177 -1.1259
7 F :dyz 0.6550 0.0000 -0.2064 -0.0758
8 F :fxxy -0.0185 -0.0396 -0.0647 0.0190
9 F :fyyy -0.0185 0.0132 -0.0647 0.0190
10 F :fyzz 0.0557 -0.0000 0.1807 0.1204
11 F :fxxy 0.3017 0.0761 -0.0539 0.5251
12 F :fyyy 0.3017 -0.0254 -0.0539 0.5251
13 F :fyzz -0.5840 0.0000 -0.0670 0.5478
14 F :g500 -0.0477 0.3827 0.3122 0.1666
15 F :g500 -0.0477 -0.1276 0.3122 0.1666
16 F :g500 -0.0340 0.0000 0.0791 0.1222
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0125 -0.0582 0.1264 -0.0000 -0.0287 -0.1781 -0.0147
2 F :dxy 0.0494 -0.0440 0.0434 0.0000 0.1601 4.0138 0.1118
3 F :dxy 0.5950 0.3291 -0.3240 0.0000 0.0886 0.0860 -0.0022
4 F :fxyz -0.0049 -0.0387 -0.0452 0.0000 -0.2739 -0.0246 0.7791
5 F :fxyz -0.0006 0.5188 0.3932 -0.0000 0.1467 -0.0215 -0.3448
6 F :g500 -0.0118 -0.0407 0.0827 -0.1974 -0.1021 -0.5026 -0.0653
7 F :g500 -0.0118 -0.0407 0.0827 0.1974 -0.1021 -0.5026 -0.0653
8 F :g500 -0.0080 -0.0297 0.0969 -0.0000 0.3247 -0.5199 0.2027
Orbital 8
1 F :dxy -3.7855
2 F :dxy 15.3460
3 F :dxy -0.4220
4 F :fxyz -0.0185
5 F :fxyz 0.0216
6 F :g500 -1.6413
7 F :g500 -1.6413
8 F :g500 -1.6300
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7088 -0.0027 -0.0219 0.1011 0.0192 -0.0000 0.0636
2 F :s 0.0083 0.6319 -0.2853 0.2367 -0.3304 -0.0000 0.1454
3 F :s 0.0002 0.0030 0.3921 -1.4515 -0.6761 0.0000 -0.6886
4 F :s -0.0006 0.0292 -4.2466 -7.0972 10.7352 0.0000 -20.9883
5 F :s -0.0037 0.1062 -9.8427 23.2949 10.2327 -0.0000 6.2649
6 F :pz -0.0145 0.3201 -0.0643 -0.1770 0.3573 -0.0000 0.9531
7 F :pz 0.0099 -0.0012 -0.4059 -0.5170 0.9704 0.0000 -1.9817
8 F :pz 0.0017 -0.0674 5.3880 4.8914 -12.4660 -0.0000 22.7613
9 F :pz 0.0037 -0.0502 3.7226 -4.9404 -3.2275 0.0000 -0.3883
10 F :dxx -0.0006 0.0026 0.0103 -0.0382 -0.0246 -0.0016 -0.0195
11 F :dyy -0.0006 0.0026 0.0103 -0.0382 -0.0246 0.0016 -0.0195
12 F :dzz 0.0002 -0.0011 0.0004 -0.0400 0.0149 0.0000 -0.0369
13 F :dxx 0.0003 0.0023 0.0286 -0.0933 -0.0679 -0.0368 -0.0388
14 F :dyy 0.0003 0.0023 0.0286 -0.0933 -0.0679 0.0368 -0.0388
15 F :dzz -0.0027 -0.0017 -0.0455 -0.2367 0.1512 0.0000 -0.4372
16 F :dxx 0.0004 0.0088 0.2253 -1.7161 -0.2435 -0.5722 -1.6123
17 F :dyy 0.0004 0.0088 0.2253 -1.7161 -0.2435 0.5722 -1.6123
18 F :dzz 0.0007 -0.0036 -0.8778 -2.5534 2.5233 0.0000 -5.6148
19 F :fxxz -0.0003 0.0001 -0.0061 -0.0058 0.0146 -0.0051 -0.0293
20 F :fyyz -0.0003 0.0001 -0.0061 -0.0058 0.0146 0.0051 -0.0293
21 F :fzzz -0.0002 0.0006 0.0023 0.0086 -0.0070 -0.0000 0.0175
22 F :fxxz 0.0003 0.0032 -0.2469 -0.2475 0.5707 0.0514 -1.0766
23 F :fyyz 0.0003 0.0032 -0.2469 -0.2475 0.5707 -0.0514 -1.0766
24 F :fzzz 0.0005 0.0045 -0.1400 -0.1654 0.3193 0.0000 -0.6875
25 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 0.0095 -0.0015
26 F :g500 -0.0002 0.0007 0.0115 -0.0283 -0.0224 0.0000 -0.0031
27 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 0.0015 -0.0175
28 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 -0.0095 -0.0015
29 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 -0.0015 -0.0175
30 F :g500 0.0001 -0.0001 -0.0082 -0.0199 0.0218 0.0000 -0.0459
Orbital 8 9 10 11 12
1 F :s -0.2189 -0.0094 0.0000 -0.3709 -0.0218
2 F :s -1.3891 -0.0939 0.0000 -0.7224 -0.2044
3 F :s 3.3964 -0.2838 -0.0000 8.1031 -0.5883
4 F :s -6.5257 41.0034 -0.0000 -12.7279 -13.1907
5 F :s -23.9221 0.9353 0.0000 -18.4155 6.7405
6 F :pz 0.1913 0.6905 0.0000 -0.0407 0.5353
7 F :pz -0.1083 5.9030 -0.0000 0.3703 -4.7536
8 F :pz 6.0853 -53.1398 0.0000 1.1331 24.4659
9 F :pz 4.7769 -1.5200 -0.0000 3.1487 -1.1976
10 F :dxx 0.0812 -0.0165 -0.0597 0.1796 -0.0002
11 F :dyy 0.0812 -0.0165 0.0597 0.1796 -0.0002
12 F :dzz 0.0589 0.0423 -0.0000 0.1576 0.0100
13 F :dxx 0.2391 -0.0787 -0.0391 0.6075 0.0266
14 F :dyy 0.2391 -0.0787 0.0391 0.6075 0.0266
15 F :dzz 0.2678 0.8956 -0.0000 0.9158 -0.5014
16 F :dxx 2.6114 1.9032 0.5288 3.0919 -1.9482
17 F :dyy 2.6114 1.9032 -0.5288 3.0919 -1.9482
18 F :dzz 0.7021 9.4597 -0.0000 2.2253 -3.9165
19 F :fxxz -0.0022 0.0820 0.0226 0.0011 -0.0656
20 F :fyyz -0.0022 0.0820 -0.0226 0.0011 -0.0656
21 F :fzzz -0.0090 -0.0397 0.0000 -0.0169 0.0268
22 F :fxxz -0.1744 2.9052 -0.3812 0.2557 -1.3964
23 F :fyyz -0.1744 2.9052 0.3812 0.2557 -1.3964
24 F :fzzz -0.0515 2.0671 -0.0000 0.1209 -1.8966
25 F :g500 0.0358 -0.0167 -0.0396 0.0754 -0.0031
26 F :g500 0.0717 -0.0333 -0.0000 0.1509 -0.0062
27 F :g500 0.0508 0.0059 -0.0073 0.1191 -0.0067
28 F :g500 0.0358 -0.0167 0.0396 0.0754 -0.0031
29 F :g500 0.0508 0.0059 0.0073 0.1191 -0.0067
30 F :g500 0.0125 0.0872 -0.0000 0.0607 -0.0066
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574
2 F :px 0.0089 -0.5930 1.0435 -2.6235 1.2989 -0.0000 1.9726
3 F :px 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174
4 F :px 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410
5 F :dxz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299
6 F :dxz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158
7 F :dxz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418
8 F :fxxx 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640
9 F :fxyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640
10 F :fxzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538
11 F :fxxx 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139
12 F :fxyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139
13 F :fxzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306
14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144
15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144
16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921
Orbital 8 9 10 11
1 F :px -0.1949 2.3038 -0.0000 4.0329
2 F :px -0.7073 -0.3679 0.0000 -1.6048
3 F :px -1.6795 -1.6427 0.0000 -7.0668
4 F :px -0.6014 -0.0251 0.0000 -0.9062
5 F :dxz 0.3728 -0.1000 -0.0000 -0.0818
6 F :dxz 0.1024 -0.5613 0.0000 1.7866
7 F :dxz 2.4152 -1.3465 -0.0000 1.0732
8 F :fxxx -0.0174 0.0439 -0.0013 -0.0369
9 F :fxyy -0.0174 0.0439 0.0040 -0.0369
10 F :fxzz -0.0138 0.1061 -0.0000 0.1653
11 F :fxxx -0.0937 0.2779 -0.0470 0.6552
12 F :fxyy -0.0937 0.2779 0.1411 0.6552
13 F :fxzz -1.5605 1.1675 0.0000 0.1270
14 F :g500 0.2148 0.1061 0.1795 -0.2545
15 F :g500 0.2148 0.1061 -0.5385 -0.2545
16 F :g500 0.2853 -0.3997 -0.0000 -0.0398
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574
2 F :py 0.0089 -0.5930 1.0435 -2.6235 1.2989 0.0000 1.9726
3 F :py 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174
4 F :py 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410
5 F :dyz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299
6 F :dyz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158
7 F :dyz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418
8 F :fxxy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640
9 F :fyyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640
10 F :fyzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538
11 F :fxxy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139
12 F :fyyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139
13 F :fyzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306
14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144
15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144
16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921
Orbital 8 9 10 11
1 F :py -0.1949 2.3038 0.0000 4.0329
2 F :py -0.7073 -0.3679 0.0000 -1.6048
3 F :py -1.6795 -1.6427 0.0000 -7.0668
4 F :py -0.6014 -0.0251 0.0000 -0.9062
5 F :dyz 0.3728 -0.1000 -0.0000 -0.0818
6 F :dyz 0.1024 -0.5613 0.0000 1.7866
7 F :dyz 2.4152 -1.3465 -0.0000 1.0732
8 F :fxxy -0.0174 0.0439 0.0040 -0.0369
9 F :fyyy -0.0174 0.0439 -0.0013 -0.0369
10 F :fyzz -0.0138 0.1061 -0.0000 0.1653
11 F :fxxy -0.0937 0.2779 0.1411 0.6552
12 F :fyyy -0.0937 0.2779 -0.0470 0.6552
13 F :fyzz -1.5605 1.1675 0.0000 0.1270
14 F :g500 0.2148 0.1061 -0.5385 -0.2545
15 F :g500 0.2148 0.1061 0.1795 -0.2545
16 F :g500 0.2853 -0.3997 -0.0000 -0.0398
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0032 0.1195 -0.1362 -0.0000 -0.0381 0.2558 -0.1576
2 F :dxy 0.0735 0.0782 0.1027 0.0000 2.3048 -3.3299 1.5231
3 F :dxy 1.1444 -1.0575 -0.4886 0.0000 0.5714 0.3286 -0.1512
4 F :fxyz 0.0103 -0.0452 -0.0685 -0.0000 0.2540 0.4741 0.7015
5 F :fxyz -0.1027 0.7625 1.3389 0.0000 -0.9034 -0.8941 0.4215
6 F :g500 -0.0190 0.0791 -0.0816 -0.2116 -0.3341 0.4019 -0.1496
7 F :g500 -0.0190 0.0791 -0.0816 0.2116 -0.3341 0.4019 -0.1496
8 F :g500 -0.0031 0.0146 -0.1256 -0.0000 0.2664 0.7629 -0.8245
Orbital 8
1 F :dxy -3.7964
2 F :dxy 15.3147
3 F :dxy -0.4879
4 F :fxyz 0.0312
5 F :fxyz -0.0416
6 F :g500 -1.6258
7 F :g500 -1.6258
8 F :g500 -1.6342
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Wed Jan 22 20:04:36 2020
Host name : nazare092.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3922
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3853
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 : -198.1856180821630744
Iter. 1: Coupled cluster CC2 energy : -198.1855832156904569
Iter. 2: Coupled cluster CC2 energy : -198.1873991428139163
Iter. 3: Coupled cluster CC2 energy : -198.1876083197521154
Iter. 4: Coupled cluster CC2 energy : -198.1875551245220777
Iter. 5: Coupled cluster CC2 energy : -198.1875526815464639
Iter. 6: Coupled cluster CC2 energy : -198.1875539625286535
Iter. 7: Coupled cluster CC2 energy : -198.1875539761287541
Iter. 8: Coupled cluster CC2 energy : -198.1875539471356831
Iter. 9: Coupled cluster CC2 energy : -198.1875539471809873
CC2 energy converged to within 0.10D-07 is -198.187553947181
Final 2-norm of the CC vector function: 1.79274670D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6589729126
Total MP2 energy: -198.1856180822
Total CC2 energy: -198.1875539472
+--------------------------------------------+
! 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 0.7029380490 19.1279173260
2 0.7810159838 21.2525260104
3 1.1014062404 29.9707883793
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.484615898223154
@@ 1 2 -197.406537963341634
@@ 1 3 -197.086147706760073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4891 %
Double Excitation Contribution : 2.5109 %
||T1||/||T2|| : 6.2311
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 | | 0.696258 |
| 7 7 | 1 1 | 128 | | -0.696258 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053684 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4985 %
Double Excitation Contribution : 3.5015 %
||T1||/||T2|| : 5.2497
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 | | 0.684833 |
| 7 7 | 1 1 | 128 | | 0.684833 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.057019 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.094500 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.057019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196467
Printed all double excitations greater than 0.037424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3313 %
Double Excitation Contribution : 3.6687 %
||T1||/||T2|| : 5.1242
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 | | 0.956327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.044865 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.063912 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.063912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038308
--------------------------
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 0.6670847282 18.1522988403
2 0.6876185818 18.7110534201
3 1.0376007649 28.2345530710
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.520469218955952
@@ 1 2 -197.499935365349614
@@ 1 3 -197.149953182253228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1706 %
Double Excitation Contribution (+/-): 0.4067 % / 0.4227 %
||T1||/||T2|| : 10.9351
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 | | 0.694997 |
| 7 7 | 1 1 | 128 | | 0.694997 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.038440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0561 %
Double Excitation Contribution (+/-): 0.2725 % / 0.6714 %
||T1||/||T2|| : 10.2441
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 | | -0.700320 |
| 7 7 | 1 1 | 128 | | 0.700320 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.044028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8615 %
Double Excitation Contribution (+/-): 0.3853 % / 0.7532 %
||T1||/||T2|| : 9.3187
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 | | 0.949043 |
| 5 5 | 1 1 | 85 | | 0.221483 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | 0.022166 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.030157 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | 0.022166 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.030157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021340
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4279408540 11.6448629975
2 1.0120922732 27.5404317031
3 1.1126597367 30.2770115909
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.759613093173556
@@ 2 2 -197.175461673938145
@@ 2 3 -197.074894210460428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2834 %
Double Excitation Contribution : 3.7166 %
||T1||/||T2|| : 5.0899
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 | | 0.977462 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.040778 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.075931 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.039093 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.041518 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.090059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6791 %
Double Excitation Contribution : 3.3209 %
||T1||/||T2|| : 5.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.959355 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.081217 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.062889 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.036702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196651
Printed all double excitations greater than 0.036446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2680 %
Double Excitation Contribution : 3.7320 %
||T1||/||T2|| : 5.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.971937 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.065273 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.061606 |
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038637
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4152330917 11.2990671952
2 0.9861432834 26.8343237703
3 1.1029681449 30.0132899611
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.772320855472714
@@ 2 2 -197.201410663794519
@@ 2 3 -197.084585802321385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7475 %
Double Excitation Contribution (+/-): 0.4042 % / 0.8483 %
||T1||/||T2|| : 8.8793
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 | | 0.986790 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.033203 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.037778 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.040370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9967 %
Double Excitation Contribution (+/-): 0.3210 % / 0.6823 %
||T1||/||T2|| : 9.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.941160 |
| 5 6 | 3 1 | 83 | | -0.209677 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.030051 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.023405 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.029891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7373 %
Double Excitation Contribution (+/-): 0.3985 % / 0.8642 %
||T1||/||T2|| : 8.8429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.960394 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | 0.024760 |
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.032580 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | 0.026054 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.030122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022474
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4279408540 11.6448629975
2 1.0120922732 27.5404317031
3 1.1126597367 30.2770115909
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.759613093173584
@@ 3 2 -197.175461673938145
@@ 3 3 -197.074894210460684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2834 %
Double Excitation Contribution : 3.7166 %
||T1||/||T2|| : 5.0899
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 | | 0.977462 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.039093 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.041518 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.075931 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.040778 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.090059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6791 %
Double Excitation Contribution : 3.3209 %
||T1||/||T2|| : 5.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.959355 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.081217 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.036702 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.062889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196651
Printed all double excitations greater than 0.036446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2680 %
Double Excitation Contribution : 3.7320 %
||T1||/||T2|| : 5.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.971937 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.061606 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.065273 |
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038637
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4152330917 11.2990671952
2 0.9861432834 26.8343237703
3 1.1029681449 30.0132899611
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.772320855472714
@@ 3 2 -197.201410663794519
@@ 3 3 -197.084585802321612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7475 %
Double Excitation Contribution (+/-): 0.4042 % / 0.8483 %
||T1||/||T2|| : 8.8793
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 | | 0.986790 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.037778 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.040370 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.033203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9967 %
Double Excitation Contribution (+/-): 0.3210 % / 0.6823 %
||T1||/||T2|| : 9.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.941160 |
| 5 7 | 3 1 | 91 | | -0.209677 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.030051 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.029891 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.023405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7373 %
Double Excitation Contribution (+/-): 0.3985 % / 0.8642 %
||T1||/||T2|| : 8.8429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.960394 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | 0.026054 |
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.030122 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | 0.024760 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.032580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022474
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7019324413 19.1005533491
2 0.7029379663 19.1279150772
3 1.2411803177 33.7742344977
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.485621505899530
@@ 4 2 -197.484615980865243
@@ 4 3 -196.946373629521304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0756 %
Double Excitation Contribution : 2.9244 %
||T1||/||T2|| : 5.7615
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 | | 0.694367 |
| 7 6 | 1 1 | 55 | | -0.694367 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048799 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048799 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.048799 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.048799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8351 %
Double Excitation Contribution : 3.1649 %
||T1||/||T2|| : 5.5314
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 | | 0.693918 |
| 7 6 | 1 1 | 55 | | 0.693918 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055644 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051361 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055644 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5535 %
Double Excitation Contribution : 5.4465 %
||T1||/||T2|| : 4.1666
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 | | 0.685549 |
| 3 2 | 1 1 | 17 | | 0.685549 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | 0.054439 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | 0.050028 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | 0.050028 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | 0.054439 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.050870 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.050870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194477
Printed all double excitations greater than 0.046675
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6876188389 18.7110604159
2 0.7021164854 19.1055614444
3 1.2336576571 33.5695324906
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.499935108259763
@@ 4 2 -197.485437461778616
@@ 4 3 -196.953896290091222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0561 %
Double Excitation Contribution (+/-): 0.2726 % / 0.6714 %
||T1||/||T2|| : 10.2441
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 | | 0.700320 |
| 7 6 | 1 1 | 55 | | 0.700320 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023087 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.020939 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023087 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.020939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.2836 % / 0.7524 %
||T1||/||T2|| : 9.7739
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 | | -0.701162 |
| 7 6 | 1 1 | 55 | | 0.701162 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026811 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.022480 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026811 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2315 %
Double Excitation Contribution (+/-): 0.5056 % / 1.2629 %
||T1||/||T2|| : 7.4528
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 | | 0.697136 |
| 3 2 | 1 1 | 17 | | 0.697136 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | -0.027607 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | -0.027607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.026597
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4702610470 12.7964540293
2 0.4909183349 13.3585674278
3 1.0531540572 28.6577796823
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.717292900165887
@@ 5 2 -197.696635612241550
@@ 5 3 -197.134399889996217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9020 %
Double Excitation Contribution : 3.0980 %
||T1||/||T2|| : 5.5928
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 | | -0.694511 |
| 3 7 | 1 1 | 129 | | 0.694511 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041248 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.038361 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057739 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038361 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041248 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.057739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5968 %
Double Excitation Contribution : 3.4032 %
||T1||/||T2|| : 5.3277
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 | | 0.693825 |
| 3 7 | 1 1 | 129 | | 0.693825 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.046893 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.038935 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.058801 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038935 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046893 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.058801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.036896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7898 %
Double Excitation Contribution : 4.2102 %
||T1||/||T2|| : 4.7699
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 | | 0.962088 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.046133 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.074102 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.074102 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041037
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4428488019 12.0505288946
2 0.4612516168 12.5512949610
3 1.0294335845 28.0123127864
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.744705145313020
@@ 5 2 -197.726302330426762
@@ 5 3 -197.158120362681956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0533 %
Double Excitation Contribution (+/-): 0.3277 % / 0.6191 %
||T1||/||T2|| : 10.2287
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 | | 0.698965 |
| 3 7 | 1 1 | 129 | | 0.698965 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.019784 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.020183 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023684 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.020183 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023684 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.019784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.3141 % / 0.7134 %
||T1||/||T2|| : 9.8146
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 | | 0.701172 |
| 3 7 | 1 1 | 129 | | -0.701172 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023052 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024176 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.023052 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.4821 % / 0.8830 %
||T1||/||T2|| : 8.5003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | 0.217816 |
| 5 1 | 1 2 | 29 | | 0.953071 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.030553 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.035703 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.030553 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.035703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4284708379 11.6592845923
2 0.5782205860 15.7341825240
3 1.1748092515 31.9681859152
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.759083109300235
@@ 6 2 -197.609333361171309
@@ 6 3 -197.012744695710978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9369 %
Double Excitation Contribution : 3.0631 %
||T1||/||T2|| : 5.6256
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 | | 0.964345 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.071675 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.058720 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.038020 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.035202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5634 %
Double Excitation Contribution : 3.4366 %
||T1||/||T2|| : 5.3008
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 | | 0.961919 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.079308 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.067471 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2573 %
Double Excitation Contribution : 2.7427 %
||T1||/||T2|| : 5.9548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.647913 |
| 4 7 | 1 1 | 109 | | -0.647913 |
| 5 2 | 1 1 | 31 | | -0.325312 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 1 1 | 4 3 | 290 | 0.010287 |
| 5 2 1 1 | 27 3 1 1 | 27 3 | 313 | 0.008284 |
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.007953 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.007768 |
| 5 2 1 1 | 27 12 1 2 | 27 27 | 3745 | -0.012829 |
| 5 2 1 1 | 24 12 2 2 | 52 27 | 3770 | -0.012829 |
| 6 2 2 1 | 12 4 1 1 | 68 4 | 497 | 0.008125 |
| 7 2 3 1 | 10 10 1 2 | 81 25 | 3513 | -0.007512 |
| 7 2 3 1 | 4 12 1 2 | 75 27 | 3793 | -0.010648 |
| 1 2 5 1 | 7 4 1 1 | 93 4 | 522 | 0.008125 |
| 1 2 5 1 | 22 9 1 2 | 108 24 | 3397 | 0.007669 |
| 1 2 5 1 | 20 10 1 2 | 106 25 | 3538 | -0.007512 |
| 2 2 6 1 | 9 2 1 1 | 122 2 | 265 | 0.010287 |
| 3 2 7 1 | 5 9 1 2 | 133 24 | 3422 | 0.007669 |
| 3 2 7 1 | 1 10 1 2 | 129 25 | 3561 | -0.007154 |
| 6 1 2 2 | 11 17 1 1 | 67 47 | 6645 | -0.009082 |
| 1 1 5 2 | 8 16 1 1 | 94 46 | 6529 | -0.015989 |
| 1 1 5 2 | 6 17 1 1 | 92 47 | 6670 | -0.007280 |
| 2 1 6 2 | 6 16 1 1 | 119 46 | 6554 | -0.012958 |
| 2 1 6 2 | 2 17 1 1 | 115 47 | 6693 | -0.006695 |
| 3 1 7 2 | 14 16 1 1 | 142 46 | 6577 | -0.017709 |
| 5 4 1 3 | 23 2 1 1 | 23 59 | 8317 | -0.011983 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | 8269 | -0.011409 |
| 2 4 6 3 | 3 2 1 1 | 116 59 | 8410 | -0.008311 |
| 3 4 7 3 | 15 1 1 1 | 143 58 | 8294 | -0.014439 |
| 5 6 1 5 | 24 6 1 1 | 24 71 | 10034 | 0.014583 |
| 5 6 1 5 | 19 6 2 1 | 47 71 | 10057 | 0.014752 |
| 5 6 1 5 | 21 8 1 1 | 21 73 | 10317 | -0.007765 |
| 5 6 1 5 | 6 9 2 1 | 34 74 | 10473 | 0.007352 |
| 6 6 2 5 | 3 9 1 1 | 59 74 | 10498 | 0.007352 |
| 7 6 3 5 | 1 7 1 1 | 72 72 | 10225 | -0.007331 |
| 1 6 5 5 | 2 7 1 1 | 88 72 | 10241 | -0.009628 |
| 3 6 7 5 | 14 5 1 1 | 142 70 | 10009 | 0.014583 |
| 3 6 7 5 | 11 7 1 1 | 139 72 | 10292 | 0.007582 |
| 5 5 1 6 | 10 13 1 1 | 10 93 | 13166 | 0.007343 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.031583 |
| 5 5 1 6 | 6 14 1 1 | 6 94 | 13305 | -0.010653 |
| 5 5 1 6 | 9 14 1 1 | 9 94 | 13308 | -0.010387 |
| 5 5 1 6 | 6 14 2 1 | 34 94 | 13333 | 0.009754 |
| 5 5 1 6 | 20 16 1 1 | 20 96 | 13605 | -0.008404 |
| 5 5 1 6 | 17 16 2 1 | 45 96 | 13630 | -0.007036 |
| 5 5 1 6 | 9 25 1 1 | 9 105 | 14881 | 0.010426 |
| 5 5 1 6 | 6 25 2 1 | 34 105 | 14906 | 0.014300 |
| 5 5 1 6 | 7 26 1 1 | 7 106 | 15022 | -0.012592 |
| 5 5 1 6 | 2 26 2 1 | 30 106 | 15045 | -0.009678 |
| 5 5 1 6 | 5 26 2 1 | 33 106 | 15048 | -0.009687 |
| 5 5 1 6 | 3 27 1 1 | 3 107 | 15161 | 0.010125 |
| 5 5 1 6 | 16 28 2 1 | 44 108 | 15345 | -0.007011 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.019694 |
| 6 5 2 6 | 2 26 1 1 | 58 106 | 15073 | 0.010321 |
| 6 5 2 6 | 13 28 1 1 | 69 108 | 15370 | -0.008379 |
| 7 5 3 6 | 3 14 1 1 | 74 94 | 13373 | 0.019920 |
| 7 5 3 6 | 1 15 1 1 | 72 95 | 13514 | -0.007206 |
| 7 5 3 6 | 14 25 1 1 | 85 105 | 14957 | 0.006646 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | 13257 | -0.012388 |
| 1 5 5 6 | 13 14 1 1 | 99 94 | 13398 | 0.014797 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | 15113 | 0.014890 |
| 1 5 5 6 | 10 27 1 1 | 96 107 | 15254 | 0.007247 |
| 2 5 6 6 | 15 12 1 1 | 128 92 | 13141 | 0.011216 |
| 2 5 6 6 | 13 13 1 1 | 126 93 | 13282 | -0.010157 |
| 2 5 6 6 | 9 14 1 1 | 122 94 | 13421 | 0.012603 |
| 2 5 6 6 | 12 25 1 1 | 125 105 | 14997 | -0.010360 |
| 2 5 6 6 | 10 26 1 1 | 123 106 | 15138 | 0.020014 |
| 6 1 1 1 | 8 11 2 2 | 23 38 | 20903 | 0.015894 |
| 6 1 1 1 | 9 11 2 2 | 24 38 | 20904 | 0.006884 |
| 5 1 2 1 | 8 11 1 2 | 38 38 | 20918 | 0.013431 |
| 5 1 2 1 | 23 11 1 2 | 53 38 | 20933 | 0.013818 |
| 5 1 2 1 | 25 11 1 2 | 55 38 | 20935 | 0.009756 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.031051 |
| 1 1 6 1 | 1 11 1 2 | 82 38 | 20962 | -0.012656 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.027279 |
| 1 1 6 1 | 16 11 1 2 | 97 38 | 20977 | -0.011247 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.012192 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | 20877 | -0.010242 |
| 4 1 7 1 | 8 10 1 2 | 116 37 | 20880 | 0.008502 |
| 1 3 6 3 | 8 13 1 1 | 89 82 | 26073 | -0.008899 |
| 1 3 6 3 | 23 13 1 1 | 104 82 | 26088 | -0.008377 |
| 6 5 1 5 | 9 19 1 1 | 9 103 | 28429 | 0.015064 |
| 6 5 1 5 | 11 19 1 1 | 11 103 | 28431 | 0.014502 |
| 6 5 1 5 | 9 19 2 1 | 24 103 | 28444 | 0.013233 |
| 6 5 1 5 | 11 19 2 1 | 26 103 | 28446 | 0.013409 |
| 5 5 2 5 | 10 19 1 1 | 40 103 | 28460 | 0.009813 |
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.026797 |
| 2 5 5 5 | 2 19 1 1 | 68 103 | 28488 | -0.013216 |
| 2 5 5 5 | 3 19 1 1 | 69 103 | 28489 | 0.011959 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | 28402 | 0.018219 |
| 1 5 6 5 | 19 18 1 1 | 100 102 | 28404 | -0.007979 |
| 1 5 6 5 | 21 18 1 1 | 102 102 | 28406 | 0.009725 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | 28502 | -0.022182 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | 28503 | -0.010894 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | 28504 | 0.010158 |
| 6 7 1 7 | 6 7 2 1 | 21 134 | 32037 | -0.020992 |
| 6 7 1 7 | 7 7 2 1 | 22 134 | 32038 | -0.010815 |
| 6 7 1 7 | 8 7 2 1 | 23 134 | 32039 | 0.010091 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | 31952 | 0.018219 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | 31956 | 0.009725 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | -0.027987 |
| 5 7 2 7 | 7 7 1 1 | 37 134 | 32053 | -0.013296 |
| 5 7 2 7 | 8 7 1 1 | 38 134 | 32054 | 0.012027 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | 31979 | 0.012780 |
| 2 7 5 7 | 15 6 1 1 | 81 133 | 31981 | 0.013385 |
| 1 7 6 7 | 13 6 1 1 | 94 133 | 31994 | 0.015517 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | 31996 | 0.014525 |
| 4 7 7 7 | 2 6 1 1 | 110 133 | 32010 | 0.009813 |
| 4 7 6 6 | 4 5 1 1 | 85 59 | 39873 | -0.007979 |
| 6 1 3 3 | 10 27 1 1 | 41 65 | 48221 | -0.007582 |
| 4 1 5 3 | 6 27 1 1 | 52 65 | 48232 | -0.007765 |
| 3 1 6 3 | 7 26 1 1 | 61 64 | 48157 | -0.007331 |
| 2 1 7 3 | 6 26 1 1 | 75 64 | 48171 | -0.009628 |
| 7 7 2 5 | 1 15 1 1 | 17 80 | 49457 | -0.007206 |
| 3 7 6 5 | 15 13 1 1 | 69 78 | 49341 | 0.007856 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | 0.011937 |
| 6 5 3 7 | 4 11 1 1 | 35 99 | 51071 | 0.007762 |
| 2 5 7 7 | 8 12 1 1 | 77 100 | 51197 | -0.007247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.006624
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4131084988 11.2412540815
2 0.5754580126 15.6590090773
3 1.1299037609 30.7462453592
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.774445448372148
@@ 6 2 -197.612095934591252
@@ 6 3 -197.057650186241915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0006 %
Double Excitation Contribution (+/-): 0.3170 % / 0.6823 %
||T1||/||T2|| : 9.9531
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 | | 0.977696 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032021 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.025223 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8326 %
Double Excitation Contribution (+/-): 0.3664 % / 0.8010 %
||T1||/||T2|| : 9.2010
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 | | 0.977391 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.037490 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.030461 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.034099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3048 %
Double Excitation Contribution (+/-): 0.2207 % / 0.4745 %
||T1||/||T2|| : 11.9521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.699775 |
| 4 7 | 1 1 | 109 | | -0.699775 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 1 1 | 4 3 | (-) 290 | 0.005602 |
| 5 2 1 1 | 13 5 2 1 | 41 5 | (-) 613 | 0.003474 |
| 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | -0.006840 |
| 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.006840 |
| 6 2 2 1 | 12 4 1 1 | 68 4 | (-) 497 | 0.004283 |
| 6 2 2 1 | 10 5 1 1 | 66 5 | (-) 638 | 0.003474 |
| 7 2 3 1 | 10 10 1 2 | 81 25 | (-) 3513 | -0.003936 |
| 1 2 5 1 | 7 4 1 1 | 93 4 | (-) 522 | 0.004283 |
| 1 2 5 1 | 22 9 1 2 | 108 24 | (-) 3397 | 0.003834 |
| 1 2 5 1 | 20 10 1 2 | 106 25 | (-) 3538 | -0.003936 |
| 2 2 6 1 | 9 2 1 1 | 122 2 | (-) 265 | 0.005602 |
| 3 2 7 1 | 5 9 1 2 | 133 24 | (-) 3422 | 0.003834 |
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004413 |
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.007687 |
| 1 1 5 2 | 6 17 1 1 | 92 47 | (-) 6670 | -0.003539 |
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | -0.006174 |
| 1 4 5 3 | 5 2 1 1 | 91 59 | (-) 8385 | -0.003488 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.005265 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.006071 |
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.004362 |
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | -0.007584 |
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005998 |
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004304 |
| 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003744 |
| 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | 0.003744 |
| 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003971 |
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | -0.006112 |
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | 0.005398 |
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | 0.005998 |
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004795 |
| 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | -0.004742 |
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | -0.004106 |
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | 0.004256 |
| 5 5 1 6 | 10 13 1 1 | 10 93 | (-) 13166 | 0.003848 |
| 5 5 1 6 | 9 14 1 1 | 9 94 | (-) 13308 | -0.004283 |
| 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | 0.004533 |
| 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | 0.004698 |
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | 0.003869 |
| 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | -0.004593 |
| 5 5 1 6 | 17 16 2 1 | 45 96 | (-) 13630 | -0.003764 |
| 5 5 1 6 | 9 25 1 1 | 9 105 | (+) 14881 | 0.004963 |
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | -0.005168 |
| 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | -0.004664 |
| 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | -0.003706 |
| 5 5 1 6 | 16 28 2 1 | 44 108 | (+) 15345 | -0.003530 |
| 5 5 1 6 | 16 28 2 1 | 44 108 | (-) 15345 | -0.003778 |
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.003758 |
| 6 5 2 6 | 2 26 1 1 | 58 106 | (-) 15073 | 0.004249 |
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | -0.003875 |
| 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.004607 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | -0.005836 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | -0.005124 |
| 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | 0.003768 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007594 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003730 |
| 2 5 6 6 | 15 12 1 1 | 128 92 | (-) 13141 | 0.004070 |
| 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | -0.004728 |
| 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | 0.003649 |
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004532 |
| 2 5 6 6 | 12 25 1 1 | 125 105 | (+) 14997 | -0.005332 |
| 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | -0.004772 |
| 6 1 1 1 | 9 12 2 2 | 24 39 | (+) 21020 | -0.003764 |
| 6 1 1 1 | 8 13 2 2 | 23 40 | (+) 21135 | -0.003694 |
| 5 1 2 1 | 20 13 1 2 | 50 40 | (+) 21162 | 0.005137 |
| 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | 0.006880 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.003895 |
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | -0.008579 |
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.007726 |
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | -0.006928 |
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.007088 |
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.004840 |
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.004817 |
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | 0.003454 |
| 5 5 2 5 | 6 21 1 1 | 36 105 | (+) 28688 | -0.003572 |
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.014690 |
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.005550 |
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | -0.003721 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | 0.006218 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | -0.009049 |
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.005143 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.009977 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011534 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.004573 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.005010 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | 0.003971 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | -0.004376 |
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | 0.011692 |
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.005031 |
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004406 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.006218 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.009049 |
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | -0.004253 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | (+) 31956 | 0.003572 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.005143 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.014533 |
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.005529 |
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.003690 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | (+) 31979 | 0.004579 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.007408 |
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.007164 |
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.008099 |
| 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | 0.005867 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.007650 |
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | -0.004840 |
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.004817 |
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003454 |
| 7 3 1 2 | 5 14 1 1 | 5 30 | (+) 36429 | 0.005137 |
| 8 3 2 2 | 7 13 1 1 | 37 29 | (+) 36345 | -0.003764 |
| 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.006880 |
| 1 3 7 2 | 24 13 1 1 | 113 29 | (+) 36421 | -0.003694 |
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | 0.009977 |
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.004573 |
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.003971 |
| 1 7 7 6 | 19 5 1 1 | 108 59 | (+) 39896 | -0.004369 |
| 1 7 7 6 | 20 5 1 1 | 109 59 | (+) 39897 | 0.005301 |
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.007607 |
| 1 7 7 6 | 23 5 1 1 | 112 59 | (+) 39900 | 0.003533 |
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | 0.004253 |
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | 0.005265 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | 0.006116 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | -0.005398 |
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004106 |
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004795 |
| 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.004742 |
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004304 |
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004256 |
| 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | 0.003971 |
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.006112 |
| 8 7 1 5 | 5 11 1 1 | 5 76 | (+) 49109 | -0.003986 |
| 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | 0.004533 |
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003869 |
| 6 7 3 5 | 4 14 1 1 | 35 79 | (+) 49391 | 0.003406 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.004031 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.004055 |
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004532 |
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.003875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.003335
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4284708379 11.6592845923
2 0.5782205860 15.7341825240
3 1.1748092515 31.9681859152
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.759083109300263
@@ 7 2 -197.609333361171309
@@ 7 3 -197.012744695710978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9369 %
Double Excitation Contribution : 3.0631 %
||T1||/||T2|| : 5.6256
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 | | 0.964345 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.038020 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.071675 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.035202 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.058720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5634 %
Double Excitation Contribution : 3.4366 %
||T1||/||T2|| : 5.3008
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 | | 0.961919 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.067471 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.079308 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2573 %
Double Excitation Contribution : 2.7427 %
||T1||/||T2|| : 5.9548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.647913 |
| 4 6 | 1 1 | 82 | | -0.647913 |
| 5 3 | 1 1 | 39 | | -0.325312 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 7 3 2 1 | 35 3 | 321 | 0.008284 |
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.007953 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.007768 |
| 5 3 1 1 | 25 12 1 2 | 25 27 | 3743 | -0.012829 |
| 5 3 1 1 | 7 12 2 2 | 35 27 | 3753 | 0.012829 |
| 6 3 2 1 | 10 4 1 1 | 66 4 | 495 | 0.008125 |
| 7 3 3 1 | 5 4 1 1 | 76 4 | 505 | -0.008125 |
| 7 3 3 1 | 8 10 1 2 | 79 25 | 3511 | -0.007512 |
| 7 3 3 1 | 12 12 1 2 | 83 27 | 3801 | -0.010648 |
| 1 3 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.007669 |
| 1 3 5 1 | 3 10 1 2 | 89 25 | 3521 | 0.007512 |
| 2 3 6 1 | 7 2 1 1 | 120 2 | 263 | 0.010287 |
| 2 3 6 1 | 3 9 1 2 | 116 24 | 3405 | -0.007669 |
| 3 3 7 1 | 2 2 1 1 | 130 2 | 273 | -0.010287 |
| 3 3 7 1 | 9 10 1 2 | 137 25 | 3569 | -0.007154 |
| 5 1 1 3 | 7 9 1 1 | 7 47 | 6585 | -0.011983 |
| 5 1 1 3 | 3 21 2 1 | 31 59 | 8325 | -0.017709 |
| 5 1 1 3 | 4 22 1 1 | 4 60 | 8441 | -0.006695 |
| 6 1 2 3 | 9 9 1 1 | 65 47 | 6643 | -0.008311 |
| 1 1 5 3 | 6 8 1 1 | 92 46 | 6527 | -0.014439 |
| 1 1 5 3 | 16 8 1 1 | 102 46 | 6537 | 0.011409 |
| 1 1 5 3 | 3 21 1 1 | 89 59 | 8383 | -0.007280 |
| 1 1 5 3 | 13 21 1 1 | 99 59 | 8393 | 0.009082 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | 8267 | -0.012958 |
| 2 1 6 3 | 13 20 1 1 | 126 58 | 8277 | 0.015989 |
| 5 7 1 5 | 7 6 1 1 | 7 71 | 10017 | -0.014583 |
| 5 7 1 5 | 27 6 2 1 | 55 71 | 10065 | 0.014752 |
| 5 7 1 5 | 4 8 1 1 | 4 73 | 10300 | 0.007582 |
| 5 7 1 5 | 4 9 2 1 | 32 74 | 10471 | 0.007352 |
| 5 7 1 5 | 14 9 2 1 | 42 74 | 10481 | -0.007352 |
| 7 7 3 5 | 1 7 1 1 | 72 72 | 10225 | 0.007331 |
| 1 7 5 5 | 10 7 1 1 | 96 72 | 10249 | -0.009628 |
| 3 7 7 5 | 12 5 1 1 | 140 70 | 10007 | 0.014583 |
| 3 7 7 5 | 8 7 1 1 | 136 72 | 10289 | 0.007765 |
| 5 5 1 7 | 5 5 2 1 | 33 93 | 13189 | 0.006646 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.019694 |
| 5 5 1 7 | 6 6 1 1 | 6 94 | 13305 | 0.010321 |
| 5 5 1 7 | 14 6 1 1 | 14 94 | 13313 | -0.009678 |
| 5 5 1 7 | 17 6 1 1 | 17 94 | 13316 | 0.009687 |
| 5 5 1 7 | 17 7 2 1 | 45 95 | 13487 | 0.007247 |
| 5 5 1 7 | 18 8 1 1 | 18 96 | 13603 | -0.008379 |
| 5 5 1 7 | 28 8 1 1 | 28 96 | 13613 | 0.007011 |
| 5 5 1 7 | 7 17 1 1 | 7 105 | 14879 | 0.007343 |
| 5 5 1 7 | 17 17 1 1 | 17 105 | 14889 | -0.011216 |
| 5 5 1 7 | 2 18 2 1 | 30 106 | 15045 | 0.009754 |
| 5 5 1 7 | 10 18 2 1 | 38 106 | 15053 | -0.010653 |
| 5 5 1 7 | 13 18 2 1 | 41 106 | 15056 | 0.010387 |
| 5 5 1 7 | 11 19 1 1 | 11 107 | 15169 | 0.012603 |
| 5 5 1 7 | 14 20 2 1 | 42 108 | 15343 | -0.007036 |
| 5 5 1 7 | 24 20 2 1 | 52 108 | 15353 | 0.008404 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.031583 |
| 6 5 2 7 | 13 19 1 1 | 69 107 | 15227 | -0.007206 |
| 7 5 3 7 | 1 6 1 1 | 72 94 | 13371 | 0.020014 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | 13381 | -0.014890 |
| 1 5 5 7 | 13 5 1 1 | 99 93 | 13255 | -0.012592 |
| 1 5 5 7 | 23 5 1 1 | 109 93 | 13265 | 0.010360 |
| 1 5 5 7 | 10 18 1 1 | 96 106 | 15111 | 0.014797 |
| 1 5 5 7 | 20 18 1 1 | 106 106 | 15121 | -0.019920 |
| 2 5 6 7 | 13 4 1 1 | 126 92 | 13139 | 0.014300 |
| 2 5 6 7 | 10 17 1 1 | 123 105 | 14995 | -0.010157 |
| 3 5 7 7 | 8 4 1 1 | 136 92 | 13149 | -0.010426 |
| 3 5 7 7 | 2 6 1 1 | 130 94 | 13429 | 0.010125 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | 15005 | 0.012388 |
| 5 6 2 7 | 3 10 1 1 | 33 79 | 25669 | -0.007979 |
| 7 1 1 1 | 14 21 1 2 | 14 48 | 31798 | 0.015894 |
| 7 1 1 1 | 15 21 1 2 | 15 48 | 31799 | 0.006884 |
| 7 1 1 1 | 14 21 2 2 | 29 48 | 31813 | 0.013818 |
| 8 1 2 1 | 1 21 1 2 | 31 48 | 31815 | 0.009756 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.027279 |
| 5 1 3 1 | 20 21 1 2 | 58 48 | 31842 | -0.011247 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.031051 |
| 3 1 5 1 | 7 21 1 2 | 73 48 | 31857 | -0.012656 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.012192 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | 31757 | -0.010242 |
| 1 1 7 1 | 3 20 1 2 | 92 47 | 31760 | 0.008502 |
| 1 1 7 1 | 26 20 1 2 | 115 47 | 31783 | 0.013431 |
| 4 3 6 3 | 8 13 1 1 | 89 82 | 35817 | -0.008377 |
| 1 3 7 3 | 15 13 1 1 | 104 82 | 35832 | -0.008899 |
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.027987 |
| 7 5 1 5 | 1 17 2 1 | 16 101 | 37948 | -0.013296 |
| 7 5 1 5 | 2 17 2 1 | 17 101 | 37949 | 0.012027 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | 37962 | -0.020992 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | 37963 | -0.010815 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | 37964 | 0.010091 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | 37862 | 0.018219 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | 37866 | 0.009725 |
| 3 5 5 5 | 7 16 1 1 | 73 100 | 37889 | 0.015517 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | 37891 | 0.014525 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | 39282 | -0.018219 |
| 3 5 5 5 | 10 28 1 1 | 76 112 | 39284 | -0.007979 |
| 3 5 5 5 | 12 28 1 1 | 78 112 | 39286 | -0.009725 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | 37904 | 0.012780 |
| 1 5 7 5 | 1 16 1 1 | 90 100 | 37906 | 0.013385 |
| 1 5 7 5 | 15 16 1 1 | 104 100 | 37920 | 0.009813 |
| 1 5 7 5 | 12 28 1 1 | 101 112 | 39309 | -0.013233 |
| 1 5 7 5 | 14 28 1 1 | 103 112 | 39311 | -0.013409 |
| 1 5 7 5 | 27 28 1 1 | 116 112 | 39324 | -0.015064 |
| 7 6 1 6 | 2 1 1 1 | 2 113 | 39326 | -0.014502 |
| 7 6 1 6 | 1 1 2 1 | 16 113 | 39340 | -0.009813 |
| 5 6 3 6 | 5 1 1 1 | 43 113 | 39367 | 0.022182 |
| 5 6 3 6 | 6 1 1 1 | 44 113 | 39368 | 0.010894 |
| 5 6 3 6 | 7 1 1 1 | 45 113 | 39369 | -0.010158 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.026797 |
| 5 6 3 6 | 21 1 1 1 | 59 113 | 39383 | 0.013216 |
| 5 6 3 6 | 22 1 1 1 | 60 113 | 39384 | -0.011959 |
| 7 4 2 3 | 2 8 1 1 | 18 65 | 48198 | -0.009628 |
| 6 4 3 3 | 13 8 1 1 | 44 65 | 48224 | 0.007765 |
| 3 4 6 3 | 7 7 1 1 | 61 64 | 48157 | -0.007331 |
| 3 4 6 3 | 15 8 1 1 | 69 65 | 48249 | -0.007582 |
| 8 6 1 5 | 2 14 1 1 | 2 79 | 49358 | 0.007762 |
| 8 6 1 5 | 1 15 2 1 | 9 80 | 49449 | 0.007247 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.011937 |
| 6 5 3 6 | 6 19 1 1 | 37 99 | 51073 | -0.007856 |
| 3 5 6 6 | 15 20 1 1 | 69 100 | 51189 | 0.007206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.006624
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4131084988 11.2412540815
2 0.5754580126 15.6590090773
3 1.1299037609 30.7462453592
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.774445448372148
@@ 7 2 -197.612095934591252
@@ 7 3 -197.057650186241915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0006 %
Double Excitation Contribution (+/-): 0.3170 % / 0.6823 %
||T1||/||T2|| : 9.9531
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 | | 0.977696 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.025223 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032021 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8326 %
Double Excitation Contribution (+/-): 0.3664 % / 0.8010 %
||T1||/||T2|| : 9.2010
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 | | 0.977391 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.030461 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.034099 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.037490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3048 %
Double Excitation Contribution (+/-): 0.2207 % / 0.4745 %
||T1||/||T2|| : 11.9521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.699775 |
| 4 6 | 1 1 | 82 | | -0.699775 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 5 2 1 | 39 5 | (-) 611 | 0.003474 |
| 5 3 1 1 | 21 5 2 1 | 49 5 | (-) 621 | -0.003474 |
| 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | -0.006840 |
| 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.006840 |
| 6 3 2 1 | 10 4 1 1 | 66 4 | (-) 495 | 0.004283 |
| 7 3 3 1 | 5 4 1 1 | 76 4 | (-) 505 | -0.004283 |
| 7 3 3 1 | 8 10 1 2 | 79 25 | (-) 3511 | -0.003936 |
| 1 3 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.003834 |
| 1 3 5 1 | 3 10 1 2 | 89 25 | (-) 3521 | 0.003936 |
| 2 3 6 1 | 7 2 1 1 | 120 2 | (-) 263 | 0.005602 |
| 2 3 6 1 | 3 9 1 2 | 116 24 | (-) 3405 | -0.003834 |
| 3 3 7 1 | 2 2 1 1 | 130 2 | (-) 273 | -0.005602 |
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004362 |
| 7 1 3 3 | 4 9 1 1 | 75 47 | (-) 6653 | 0.003488 |
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.007584 |
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.006071 |
| 1 1 5 3 | 3 21 1 1 | 89 59 | (-) 8383 | -0.003539 |
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | 0.004413 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.005265 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.006174 |
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.007687 |
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005998 |
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | 0.004795 |
| 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.004742 |
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004106 |
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004256 |
| 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003744 |
| 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | -0.003744 |
| 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | -0.003971 |
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.005398 |
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.006112 |
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.005998 |
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004304 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.004031 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.003758 |
| 5 5 1 7 | 6 6 1 1 | 6 94 | (-) 13305 | 0.004249 |
| 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | 0.004533 |
| 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | 0.004664 |
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003875 |
| 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | -0.004607 |
| 5 5 1 7 | 28 8 1 1 | 28 96 | (+) 13613 | 0.003530 |
| 5 5 1 7 | 28 8 1 1 | 28 96 | (-) 13613 | 0.003778 |
| 5 5 1 7 | 7 17 1 1 | 7 105 | (-) 14879 | 0.003848 |
| 5 5 1 7 | 17 17 1 1 | 17 105 | (-) 14889 | -0.004070 |
| 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | 0.004698 |
| 5 5 1 7 | 13 18 2 1 | 41 106 | (-) 15056 | 0.004283 |
| 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | -0.003649 |
| 5 5 1 7 | 14 20 2 1 | 42 108 | (-) 15343 | -0.003764 |
| 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.004593 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | -0.007594 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | -0.003730 |
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003869 |
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.005168 |
| 1 5 5 7 | 23 5 1 1 | 109 93 | (+) 13265 | 0.005332 |
| 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | 0.004772 |
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.004532 |
| 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | 0.003768 |
| 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.003706 |
| 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | -0.004728 |
| 3 5 7 7 | 8 4 1 1 | 136 92 | (+) 13149 | -0.004963 |
| 3 5 7 7 | 4 6 1 1 | 132 94 | (+) 13431 | -0.003406 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | 0.005836 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | 0.005124 |
| 6 3 1 2 | 6 8 2 1 | 21 24 | (+) 19277 | -0.003694 |
| 6 3 1 2 | 14 8 2 1 | 29 24 | (+) 19285 | 0.005137 |
| 8 3 3 2 | 3 7 1 1 | 61 23 | (+) 19201 | -0.003764 |
| 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | 0.006880 |
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004253 |
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.009977 |
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | -0.004573 |
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.003971 |
| 5 6 2 7 | 11 10 1 1 | 41 79 | (+) 25677 | -0.004369 |
| 5 6 2 7 | 12 10 1 1 | 42 79 | (+) 25678 | 0.005301 |
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007607 |
| 5 6 2 7 | 15 10 1 1 | 45 79 | (+) 25681 | 0.003533 |
| 7 1 1 1 | 11 23 2 2 | 26 50 | (+) 32042 | -0.005137 |
| 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.006880 |
| 1 1 7 1 | 27 21 1 2 | 116 48 | (+) 31900 | 0.003764 |
| 1 1 7 1 | 26 22 1 2 | 115 49 | (+) 32015 | 0.003694 |
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.014533 |
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005529 |
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.003690 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.009977 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.011692 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.004573 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.005031 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.003971 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004406 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.006218 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.009049 |
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004253 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | (+) 37866 | 0.003572 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.005143 |
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.008099 |
| 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | 0.005867 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.007650 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.006218 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.009049 |
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | 0.005143 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | (+) 37904 | 0.004579 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.007408 |
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.007164 |
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | -0.004840 |
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.004817 |
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003454 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.003895 |
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.006928 |
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | 0.007088 |
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.008579 |
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | 0.007726 |
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | 0.004840 |
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | 0.004817 |
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003454 |
| 7 6 1 6 | 12 3 1 1 | 12 115 | (+) 39568 | 0.003572 |
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.011534 |
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | -0.005010 |
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004376 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.014690 |
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | -0.005550 |
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003721 |
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005265 |
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004795 |
| 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | -0.004742 |
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004304 |
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004256 |
| 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | 0.003971 |
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | 0.004106 |
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.006112 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.006116 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.005398 |
| 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | -0.004533 |
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.003875 |
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | 0.004532 |
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003869 |
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.004055 |
| 3 5 6 6 | 3 16 1 1 | 57 96 | (+) 50841 | 0.003986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.003335
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4702623520 12.7964895390
2 0.4748676861 12.9218070564
3 1.4748741467 40.1333670681
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.717291595207399
@@ 8 2 -197.712686261044382
@@ 8 3 -196.712679800446949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9019 %
Double Excitation Contribution : 3.0981 %
||T1||/||T2|| : 5.5927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.694513 |
| 3 6 | 1 1 | 55 | | 0.694509 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051441 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.047553 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051441 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.047553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9839 %
Double Excitation Contribution : 3.0161 %
||T1||/||T2|| : 5.6706
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 | | 0.694718 |
| 3 6 | 1 1 | 55 | | -0.694714 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051487 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.045475 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051486 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.045475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5139 %
Double Excitation Contribution : 5.4861 %
||T1||/||T2|| : 4.1506
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 | | 0.684764 |
| 7 2 | 1 1 | 17 | | 0.684777 |
+-----------------------------------------------------------------------------+
| 1 7 5 6 | 23 13 1 1 | 109 67 | 9547 | -0.048094 |
| 1 6 5 7 | 11 7 1 1 | 97 76 | 10822 | -0.048093 |
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | 0.058504 |
| 4 1 5 1 | 2 2 1 2 | 48 29 | 41324 | 0.053710 |
| 3 1 6 1 | 9 27 1 2 | 63 54 | 43439 | 0.053710 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | 0.058503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194436
Printed all double excitations greater than 0.046845
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4612514885 12.5512914722
2 0.4762591520 12.9596707692
3 1.4668897750 39.9161012603
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.726302458634791
@@ 8 2 -197.711294795157215
@@ 8 3 -196.720664172214242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.3141 % / 0.7134 %
||T1||/||T2|| : 9.8146
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 | | 0.701172 |
| 3 6 | 1 1 | 55 | | 0.701172 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024594 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.022635 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024594 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9091 %
Double Excitation Contribution (+/-): 0.3321 % / 0.7588 %
||T1||/||T2|| : 9.5221
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 | | 0.701623 |
| 3 6 | 1 1 | 55 | | -0.701623 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024963 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024055 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024963 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.024055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2083 %
Double Excitation Contribution (+/-): 0.5054 % / 1.2863 %
||T1||/||T2|| : 7.4035
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 | | 0.696622 |
| 7 2 | 1 1 | 17 | | 0.696622 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | -0.008529 |
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | -0.008529 |
| 1 4 5 1 | 19 3 1 1 | 105 3 | (-) 391 | -0.006134 |
| 2 4 6 1 | 7 3 1 1 | 120 3 | (-) 406 | -0.006134 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | 0.009283 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | 0.007310 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | 0.009283 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | 0.007310 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.011131 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.011237 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.011131 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.011237 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.008423 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.007909 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.008423 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.007909 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.006293 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | -0.006293 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | -0.010722 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | 0.014022 |
| 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | 0.010720 |
| 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | 0.010720 |
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | 0.014022 |
| 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | 0.005698 |
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.007120 |
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.007120 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.014077 |
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.007463 |
| 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | 0.005698 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.012201 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.015350 |
| 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | -0.006138 |
| 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | -0.006138 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.012201 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.015350 |
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | 0.012157 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.009527 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.010909 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | 0.010439 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | 0.010517 |
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.024171 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.019540 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.019079 |
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.012837 |
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.006318 |
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | 0.010517 |
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | 0.012157 |
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.006318 |
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.019079 |
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.024171 |
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.010909 |
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.012837 |
| 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | 0.005555 |
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.008001 |
| 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | 0.005369 |
| 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | 0.005555 |
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.008001 |
| 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | 0.005369 |
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.010386 |
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | 0.008063 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.014077 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.013334 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.007463 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.006452 |
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.014641 |
| 7 1 2 1 | 5 27 1 2 | 21 54 | (-) 43397 | 0.006203 |
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006592 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.010527 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.011902 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | 0.006071 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | -0.008037 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.007047 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.007484 |
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | -0.026271 |
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.011229 |
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.010386 |
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | 0.008063 |
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | -0.023838 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.012068 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.009887 |
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.014641 |
| 3 1 6 1 | 6 1 1 2 | 60 28 | (-) 41252 | 0.006203 |
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006592 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.010527 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.011902 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | 0.006071 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | -0.008037 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.007047 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.007484 |
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | -0.023838 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.012068 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.009887 |
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.013334 |
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.006452 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | 0.010722 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | -0.026271 |
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.011229 |
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.009527 |
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | -0.010439 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.005817 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.019540 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.005792 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.005817 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.005792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.005354
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 : -198.1875539471809873
Iter. 1: Coupled cluster CCSD energy : -198.1836569881265291
Iter. 2: Coupled cluster CCSD energy : -198.1877778639757537
Iter. 3: Coupled cluster CCSD energy : -198.1883438676078413
Iter. 4: Coupled cluster CCSD energy : -198.1883057688791610
Iter. 5: Coupled cluster CCSD energy : -198.1883167331898505
Iter. 6: Coupled cluster CCSD energy : -198.1883160652550657
Iter. 7: Coupled cluster CCSD energy : -198.1883157706983241
Iter. 8: Coupled cluster CCSD energy : -198.1883157328863092
Iter. 9: Coupled cluster CCSD energy : -198.1883157176478107
Iter. 10: Coupled cluster CCSD energy : -198.1883157147150598
CCSD energy converged to within 0.10D-07 is -198.188315714715
Final 2-norm of the CC vector function: 1.62955314D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6589729126
Total RSTAR energy: -198.1875539472
Total CCSD energy: -198.1883157147
+--------------------------------------------+
! 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 0.7065989116 19.2275344660
2 0.7956869019 21.6517419990
3 1.1090348722 30.1783740090
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.481716803110430
@@ 1 2 -197.392628812795749
@@ 1 3 -197.079280842541124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4563 %
Double Excitation Contribution : 2.5437 %
||T1||/||T2|| : 6.1898
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 | | 0.695782 |
| 7 7 | 1 1 | 128 | | -0.695782 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053879 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9770 %
Double Excitation Contribution : 3.0230 %
||T1||/||T2|| : 5.6639
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 | | 0.684254 |
| 7 7 | 1 1 | 128 | | 0.684254 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.052593 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.078678 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.052593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4809 %
Double Excitation Contribution : 4.5191 %
||T1||/||T2|| : 4.5965
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 | | 0.944234 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.055614 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.055614 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.064357 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.064357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042516
--------------------------
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 0.6696991129 18.2234398663
2 0.6911530314 18.8072306847
3 1.0415272630 28.3413985192
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.518616601812226
@@ 1 2 -197.497162683339127
@@ 1 3 -197.146788451695784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2529 %
Double Excitation Contribution (+/-): 0.3593 % / 0.3878 %
||T1||/||T2|| : 11.5260
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 | | 0.694483 |
| 7 7 | 1 1 | 128 | | 0.694483 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1345 %
Double Excitation Contribution (+/-): 0.2094 % / 0.6561 %
||T1||/||T2|| : 10.7020
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 | | -0.700143 |
| 7 7 | 1 1 | 128 | | 0.700143 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.042299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9259 %
Double Excitation Contribution (+/-): 0.3049 % / 0.7692 %
||T1||/||T2|| : 9.5970
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 | | 0.943932 |
| 5 5 | 1 1 | 85 | | 0.235444 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.027509 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.027509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020728
*******************************************************************************
--------------------------
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 0.4387245374 11.9383019498
2 1.0177393229 27.6940957408
3 1.1182575761 30.4293365500
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.749591177304268
@@ 2 2 -197.170576391823687
@@ 2 3 -197.070058138578133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6845 %
Double Excitation Contribution : 3.3155 %
||T1||/||T2|| : 5.4001
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 | | 0.978854 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.037761 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.064770 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.042731 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.083299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196657
Printed all double excitations greater than 0.036417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5682 %
Double Excitation Contribution : 3.4318 %
||T1||/||T2|| : 5.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.954059 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.078375 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.054376 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.040892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9210 %
Double Excitation Contribution : 4.0790 %
||T1||/||T2|| : 4.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.967180 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.058252 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.053757 |
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057232 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.053301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040393
*******************************************************************************
--------------------------
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 0.4250481812 11.5661493659
2 0.9906438127 26.9567894031
3 1.1077355762 30.1430183673
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.763267533531263
@@ 2 2 -197.197671901996415
@@ 2 3 -197.080580138503109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9635 %
Double Excitation Contribution (+/-): 0.2879 % / 0.7486 %
||T1||/||T2|| : 9.7715
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 | | 0.986929 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.026646 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.033035 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.037288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.2464 % / 0.6808 %
||T1||/||T2|| : 10.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.934281 |
| 5 6 | 3 1 | 83 | | -0.225217 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.028727 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.026985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7482 %
Double Excitation Contribution (+/-): 0.2975 % / 0.9543 %
||T1||/||T2|| : 8.8818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.957029 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.029592 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.027100 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.026310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022377
*******************************************************************************
--------------------------
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 0.4387245374 11.9383019498
2 1.0177393229 27.6940957408
3 1.1182575761 30.4293365500
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.749591177304239
@@ 3 2 -197.170576391823687
@@ 3 3 -197.070058138578275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6845 %
Double Excitation Contribution : 3.3155 %
||T1||/||T2|| : 5.4001
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 | | 0.978854 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.042731 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.064770 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.037761 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.083299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196657
Printed all double excitations greater than 0.036417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5682 %
Double Excitation Contribution : 3.4318 %
||T1||/||T2|| : 5.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.954059 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.078375 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.054376 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.040892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9210 %
Double Excitation Contribution : 4.0790 %
||T1||/||T2|| : 4.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.967180 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.053757 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.058252 |
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057232 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.053301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040393
*******************************************************************************
--------------------------
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 0.4250481812 11.5661493659
2 0.9906438127 26.9567894031
3 1.1077355762 30.1430183673
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.763267533531234
@@ 3 2 -197.197671901996415
@@ 3 3 -197.080580138503251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9635 %
Double Excitation Contribution (+/-): 0.2879 % / 0.7486 %
||T1||/||T2|| : 9.7715
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 | | 0.986929 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.033035 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.037288 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.026646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.2464 % / 0.6808 %
||T1||/||T2|| : 10.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.934281 |
| 5 7 | 3 1 | 91 | | -0.225217 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.028727 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.026985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7482 %
Double Excitation Contribution (+/-): 0.2975 % / 0.9543 %
||T1||/||T2|| : 8.8818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.957029 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.027100 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.029592 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.026310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022377
*******************************************************************************
--------------------------
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 0.7059047970 19.2086466462
2 0.7065996404 19.2275542977
3 1.2122332471 32.9865446390
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.482410917736530
@@ 4 2 -197.481716074308167
@@ 4 3 -196.976082467612315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0995 %
Double Excitation Contribution : 2.9005 %
||T1||/||T2|| : 5.7859
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 | | 0.694071 |
| 7 6 | 1 1 | 55 | | -0.694071 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048383 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048383 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.048383 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.048383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8035 %
Double Excitation Contribution : 3.1965 %
||T1||/||T2|| : 5.5031
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 | | 0.693446 |
| 7 6 | 1 1 | 55 | | 0.693446 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.056964 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.050437 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.056964 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.050437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2409 %
Double Excitation Contribution : 89.7591 %
||T1||/||T2|| : 0.3378
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 | | -0.225463 |
| 3 2 | 1 1 | 17 | | -0.225463 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.775733 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.294262 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.294262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.064003
Printed all double excitations greater than 0.189483
*******************************************************************************
--------------------------
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 0.6911550826 18.8072865023
2 0.7057797603 19.2052442246
3 1.2374434112 33.6725481010
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.497160632078476
@@ 4 2 -197.482535954434326
@@ 4 3 -196.950872303488012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1345 %
Double Excitation Contribution (+/-): 0.2094 % / 0.6561 %
||T1||/||T2|| : 10.7023
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 | | 0.700143 |
| 7 6 | 1 1 | 55 | | 0.700143 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023047 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.019256 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023047 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.019256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0407 %
Double Excitation Contribution (+/-): 0.2152 % / 0.7441 %
||T1||/||T2|| : 10.1608
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 | | -0.701031 |
| 7 6 | 1 1 | 55 | | 0.701031 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.027359 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.020121 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027359 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.020121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1680 %
Double Excitation Contribution (+/-): 0.3483 % / 2.4837 %
||T1||/||T2|| : 5.8575
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 | | 0.692627 |
| 3 2 | 1 1 | 17 | | 0.692627 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.076566 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.076566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033657
*******************************************************************************
--------------------------
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 0.4754957083 12.9388964093
2 0.4982561458 13.5582394173
3 1.0652053067 28.9857108642
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.712820006394992
@@ 5 2 -197.690059568954581
@@ 5 3 -197.123110407973911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9680 %
Double Excitation Contribution : 3.0320 %
||T1||/||T2|| : 5.6552
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 | | -0.694547 |
| 3 7 | 1 1 | 129 | | 0.694547 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.036119 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.038060 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.059158 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038060 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.036119 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.059158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7724 %
Double Excitation Contribution : 3.2276 %
||T1||/||T2|| : 5.4757
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 | | 0.694339 |
| 3 7 | 1 1 | 129 | | 0.694339 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.042555 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.037675 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.058345 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.037675 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.042555 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.058345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8196 %
Double Excitation Contribution : 4.1804 %
||T1||/||T2|| : 4.7876
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 | | 0.957895 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.042542 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.062026 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.062026 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.055027 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.044579 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.044579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040892
*******************************************************************************
--------------------------
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 0.4467926676 12.1578469391
2 0.4662637740 12.6876826977
3 1.0383221121 28.2541819247
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.741523047155937
@@ 5 2 -197.722051940706336
@@ 5 3 -197.149993602664580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1497 %
Double Excitation Contribution (+/-): 0.2623 % / 0.5880 %
||T1||/||T2|| : 10.7982
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 | | 0.698904 |
| 3 7 | 1 1 | 129 | | 0.698904 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023372 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.2338 % / 0.6876 %
||T1||/||T2|| : 10.3698
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 | | 0.701305 |
| 3 7 | 1 1 | 129 | | -0.701305 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.022350 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023524 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022350 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.023524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8083 %
Double Excitation Contribution (+/-): 0.3454 % / 0.8464 %
||T1||/||T2|| : 9.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | 0.240133 |
| 5 1 | 1 2 | 29 | | 0.946120 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.024781 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.030722 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.024781 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.030722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021833
*******************************************************************************
--------------------------
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 0.4332826897 11.7902217415
2 0.5853631590 15.9285418231
3 1.1741384161 31.9499315575
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.755033024994276
@@ 6 2 -197.602952555672204
@@ 6 3 -197.014177298566466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9521 %
Double Excitation Contribution : 3.0479 %
||T1||/||T2|| : 5.6400
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 | | 0.962728 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.072221 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053733 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.039691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7637 %
Double Excitation Contribution : 3.2363 %
||T1||/||T2|| : 5.4680
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 | | 0.960824 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.076877 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.059901 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.036762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5436 %
Double Excitation Contribution : 3.4564 %
||T1||/||T2|| : 5.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.660545 |
| 4 7 | 1 1 | 109 | | -0.660545 |
| 5 2 | 1 1 | 31 | | -0.251721 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.068333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037183
*******************************************************************************
--------------------------
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 0.4174493733 11.3593752848
2 0.5820177517 15.8375086580
3 1.1277020351 30.6863333503
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.770866341425233
@@ 6 2 -197.606297963033484
@@ 6 3 -197.060613679658530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0829 %
Double Excitation Contribution (+/-): 0.2482 % / 0.6689 %
||T1||/||T2|| : 10.3940
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 | | 0.976844 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032474 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.021531 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9793 %
Double Excitation Contribution (+/-): 0.2708 % / 0.7498 %
||T1||/||T2|| : 9.8476
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 | | 0.976510 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.035882 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.024887 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.030735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2272 %
Double Excitation Contribution (+/-): 0.2015 % / 0.5712 %
||T1||/||T2|| : 11.3315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.699392 |
| 4 7 | 1 1 | 109 | | -0.699392 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 1 1 | 4 3 | (-) 290 | 0.005560 |
| 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | -0.006580 |
| 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.006580 |
| 6 2 2 1 | 12 4 1 1 | 68 4 | (-) 497 | 0.004297 |
| 7 2 3 1 | 10 10 1 2 | 81 25 | (-) 3513 | -0.003788 |
| 1 2 5 1 | 7 4 1 1 | 93 4 | (-) 522 | 0.004297 |
| 1 2 5 1 | 22 9 1 2 | 108 24 | (-) 3397 | 0.003522 |
| 1 2 5 1 | 20 10 1 2 | 106 25 | (-) 3538 | -0.003788 |
| 2 2 6 1 | 9 2 1 1 | 122 2 | (-) 265 | 0.005560 |
| 3 2 7 1 | 5 9 1 2 | 133 24 | (-) 3422 | 0.003522 |
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004414 |
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.006749 |
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | -0.005167 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.004247 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.005053 |
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.004343 |
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | -0.006635 |
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005378 |
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004548 |
| 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003553 |
| 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | 0.003553 |
| 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.004071 |
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | -0.005566 |
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | 0.005464 |
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | 0.005378 |
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004722 |
| 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | -0.005912 |
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | -0.004186 |
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | 0.004176 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.005743 |
| 5 5 1 6 | 9 14 1 1 | 9 94 | (-) 13308 | -0.004409 |
| 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | 0.004763 |
| 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | 0.004867 |
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | 0.003980 |
| 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | -0.004651 |
| 5 5 1 6 | 17 16 2 1 | 45 96 | (-) 13630 | -0.003575 |
| 5 5 1 6 | 9 25 1 1 | 9 105 | (+) 14881 | 0.004866 |
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | -0.004711 |
| 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | -0.004757 |
| 5 5 1 6 | 16 28 2 1 | 44 108 | (-) 15345 | -0.003606 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.009202 |
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.005869 |
| 6 5 2 6 | 2 26 1 1 | 58 106 | (-) 15073 | 0.004300 |
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | -0.004042 |
| 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.004682 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | -0.005612 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | -0.004579 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007279 |
| 2 5 6 6 | 15 12 1 1 | 128 92 | (-) 13141 | 0.003956 |
| 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | -0.004262 |
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004365 |
| 2 5 6 6 | 12 25 1 1 | 125 105 | (+) 14997 | -0.005049 |
| 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | -0.004394 |
| 5 1 2 1 | 20 13 1 2 | 50 40 | (+) 21162 | 0.004990 |
| 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | 0.006349 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.004968 |
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | -0.010026 |
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.008670 |
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | -0.007263 |
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.007391 |
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.005595 |
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.005733 |
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | 0.003774 |
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.016965 |
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.006052 |
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | -0.004063 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | 0.005363 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | -0.010234 |
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.005249 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.008715 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011721 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.003641 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.004753 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | 0.003828 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | -0.004609 |
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | 0.011870 |
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.004808 |
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004653 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.005363 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.010234 |
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | -0.004857 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.005249 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.016817 |
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.005997 |
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.004020 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.007845 |
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.007525 |
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.009444 |
| 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | 0.005610 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.008536 |
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | -0.005595 |
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.005733 |
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003774 |
| 7 3 1 2 | 5 14 1 1 | 5 30 | (+) 36429 | 0.004990 |
| 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.006349 |
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | 0.008715 |
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.003641 |
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.003828 |
| 1 7 7 6 | 19 5 1 1 | 108 59 | (+) 39896 | -0.004358 |
| 1 7 7 6 | 20 5 1 1 | 109 59 | (+) 39897 | 0.005051 |
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.007364 |
| 1 7 7 6 | 18 11 1 1 | 107 65 | (-) 40591 | 0.005419 |
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | 0.004857 |
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | 0.004247 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | 0.005728 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | -0.005464 |
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004186 |
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004722 |
| 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.005912 |
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004548 |
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004176 |
| 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | 0.004071 |
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.005566 |
| 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | 0.004763 |
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003980 |
| 6 7 3 5 | 3 14 1 1 | 34 79 | (+) 49390 | -0.003848 |
| 6 7 3 5 | 4 14 1 1 | 35 79 | (+) 49391 | 0.003960 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.005537 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.008710 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.006669 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.006260 |
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004365 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | (-) 50897 | -0.005252 |
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.004042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.003516
*******************************************************************************
--------------------------
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 0.4332826897 11.7902217415
2 0.5853631590 15.9285418231
3 1.1741384161 31.9499315575
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.755033024994304
@@ 7 2 -197.602952555672204
@@ 7 3 -197.014177298566437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9521 %
Double Excitation Contribution : 3.0479 %
||T1||/||T2|| : 5.6400
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 | | 0.962728 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.039691 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.072221 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7637 %
Double Excitation Contribution : 3.2363 %
||T1||/||T2|| : 5.4680
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 | | 0.960824 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.059901 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.076877 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.036762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5436 %
Double Excitation Contribution : 3.4564 %
||T1||/||T2|| : 5.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.660545 |
| 4 6 | 1 1 | 82 | | -0.660545 |
| 5 3 | 1 1 | 39 | | -0.251721 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.068333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037183
*******************************************************************************
--------------------------
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 0.4174493733 11.3593752848
2 0.5820177517 15.8375086580
3 1.1277020351 30.6863333503
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.770866341425233
@@ 7 2 -197.606297963033484
@@ 7 3 -197.060613679658530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0829 %
Double Excitation Contribution (+/-): 0.2482 % / 0.6689 %
||T1||/||T2|| : 10.3940
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 | | 0.976844 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.021531 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032474 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9793 %
Double Excitation Contribution (+/-): 0.2708 % / 0.7498 %
||T1||/||T2|| : 9.8476
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 | | 0.976510 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.024887 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.030735 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.035882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2272 %
Double Excitation Contribution (+/-): 0.2015 % / 0.5712 %
||T1||/||T2|| : 11.3315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.699392 |
| 4 6 | 1 1 | 82 | | -0.699392 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | -0.006580 |
| 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.006580 |
| 6 3 2 1 | 10 4 1 1 | 66 4 | (-) 495 | 0.004297 |
| 7 3 3 1 | 5 4 1 1 | 76 4 | (-) 505 | -0.004297 |
| 7 3 3 1 | 8 10 1 2 | 79 25 | (-) 3511 | -0.003788 |
| 1 3 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.003522 |
| 1 3 5 1 | 3 10 1 2 | 89 25 | (-) 3521 | 0.003788 |
| 2 3 6 1 | 7 2 1 1 | 120 2 | (-) 263 | 0.005560 |
| 2 3 6 1 | 3 9 1 2 | 116 24 | (-) 3405 | -0.003522 |
| 3 3 7 1 | 2 2 1 1 | 130 2 | (-) 273 | -0.005560 |
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004343 |
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.006635 |
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.005053 |
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | 0.004414 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.004247 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.005167 |
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.006749 |
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005378 |
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | 0.004722 |
| 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.005912 |
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004186 |
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004176 |
| 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003553 |
| 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | -0.003553 |
| 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | -0.004071 |
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.005464 |
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.005566 |
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.005378 |
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004548 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.005537 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.009202 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.006669 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.005869 |
| 5 5 1 7 | 6 6 1 1 | 6 94 | (-) 13305 | 0.004300 |
| 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | 0.004763 |
| 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | 0.004757 |
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.004042 |
| 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | -0.004682 |
| 5 5 1 7 | 28 8 1 1 | 28 96 | (-) 13613 | 0.003606 |
| 5 5 1 7 | 17 17 1 1 | 17 105 | (-) 14889 | -0.003956 |
| 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | 0.004867 |
| 5 5 1 7 | 13 18 2 1 | 41 106 | (-) 15056 | 0.004409 |
| 5 5 1 7 | 14 20 2 1 | 42 108 | (-) 15343 | -0.003575 |
| 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.004651 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.005743 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | -0.007279 |
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003980 |
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.004711 |
| 1 5 5 7 | 23 5 1 1 | 109 93 | (+) 13265 | 0.005049 |
| 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | 0.004394 |
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.004365 |
| 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | -0.004262 |
| 3 5 7 7 | 8 4 1 1 | 136 92 | (+) 13149 | -0.004866 |
| 3 5 7 7 | 3 6 1 1 | 131 94 | (+) 13430 | 0.003848 |
| 3 5 7 7 | 4 6 1 1 | 132 94 | (+) 13431 | -0.003960 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | 0.005612 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | 0.004579 |
| 6 3 1 2 | 14 8 2 1 | 29 24 | (+) 19285 | 0.004990 |
| 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | 0.006349 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (-) 23462 | 0.005419 |
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004857 |
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.008715 |
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | -0.003641 |
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.003828 |
| 5 6 2 7 | 11 10 1 1 | 41 79 | (+) 25677 | -0.004358 |
| 5 6 2 7 | 12 10 1 1 | 42 79 | (+) 25678 | 0.005051 |
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007364 |
| 7 1 1 1 | 11 23 2 2 | 26 50 | (+) 32042 | -0.004990 |
| 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.006349 |
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.016817 |
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005997 |
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.004020 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.008715 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.011870 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.003641 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.004808 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.003828 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004653 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.005363 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.010234 |
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004857 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.005249 |
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.009444 |
| 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | 0.005610 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.008536 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.005363 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.010234 |
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | 0.005249 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.007845 |
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.007525 |
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | -0.005595 |
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.005733 |
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003774 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.004968 |
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.007263 |
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | 0.007391 |
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.010026 |
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | 0.008670 |
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | 0.005595 |
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | 0.005733 |
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003774 |
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.011721 |
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | -0.004753 |
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004609 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.016965 |
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | -0.006052 |
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.004063 |
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004247 |
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004722 |
| 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | -0.005912 |
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004548 |
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004176 |
| 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | 0.004071 |
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | 0.004186 |
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.005566 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005728 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.005464 |
| 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | -0.004763 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | (-) 49149 | -0.005252 |
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.004042 |
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | 0.004365 |
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003980 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.008710 |
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.006260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.003516
*******************************************************************************
--------------------------
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 0.4754959323 12.9389025045
2 0.4803570641 13.0711806296
3 1.2699411262 34.5568559078
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.712819782399578
@@ 8 2 -197.707958650601768
@@ 8 3 -196.918374588559573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9680 %
Double Excitation Contribution : 3.0320 %
||T1||/||T2|| : 5.6552
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 | | 0.694550 |
| 3 6 | 1 1 | 55 | | 0.694545 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051343 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.043931 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051343 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.043932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0909 %
Double Excitation Contribution : 2.9091 %
||T1||/||T2|| : 5.7771
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 | | 0.694901 |
| 3 6 | 1 1 | 55 | | -0.694880 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051188 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041877 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051189 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.041877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0145 %
Double Excitation Contribution : 99.9855 %
||T1||/||T2|| : 0.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 72 | | -0.004284 |
| 3 6 | 3 1 | 57 | | 0.004287 |
| 6 3 | 1 1 | 32 | | -0.007000 |
| 7 2 | 1 1 | 17 | | 0.007000 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.673795 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.673795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.002408
Printed all double excitations greater than 0.199986
*******************************************************************************
--------------------------
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 0.4662672503 12.6877772927
2 0.4817723419 13.1096922968
3 1.2616480561 34.3311899929
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.722048464406697
@@ 8 2 -197.706543372828747
@@ 8 3 -196.926667658593658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.2338 % / 0.6876 %
||T1||/||T2|| : 10.3698
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 | | 0.701305 |
| 3 6 | 1 1 | 55 | | 0.701305 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024496 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.021379 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024496 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.021379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0250 %
Double Excitation Contribution (+/-): 0.2486 % / 0.7264 %
||T1||/||T2|| : 10.0780
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 | | 0.701823 |
| 3 6 | 1 1 | 55 | | -0.701823 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024507 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.022233 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024507 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution (+/-): 0.0831 % / 99.8994 %
||T1||/||T2|| : 0.0132
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 | | -0.008696 |
| 7 2 | 1 1 | 17 | | -0.008696 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.670528 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.670528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.002647
Printed all double excitations greater than 0.199982
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 : -198.1883157147150598
Iter. 1: Coupled cluster CC3 energy : -198.2004292482205869
Iter. 2: Coupled cluster CC3 energy : -198.2001936074263426
Iter. 3: Coupled cluster CC3 energy : -198.2002996135463775
Iter. 4: Coupled cluster CC3 energy : -198.2003288020613354
Iter. 5: Coupled cluster CC3 energy : -198.2003243451223966
Iter. 6: Coupled cluster CC3 energy : -198.2003242350045866
Iter. 7: Coupled cluster CC3 energy : -198.2003243495958600
Iter. 8: Coupled cluster CC3 energy : -198.2003243418683667
CC3 energy converged to within 0.10D-07 is -198.200324341868
Final 2-norm of the CC vector function: 3.35786952D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6589729126
Total RSTAR energy: -198.1883157147
Total CC3 energy: -198.2003243419
+--------------------------------------------+
! 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= 1.109035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7085333268 19.2801725816
2 0.7964020688 21.6712026799
3 0.9947987874 27.0698520161
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.491791015052200
@@ 1 2 -197.403922273062165
@@ 1 3 -197.205525554446439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7393 %
Double Excitation Contribution : 3.2607 %
||T1||/||T2|| : 5.4469
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 | | 0.693175 |
| 7 7 | 1 1 | 128 | | -0.693175 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066671 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.066671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6511 %
Double Excitation Contribution : 4.3489 %
||T1||/||T2|| : 4.6898
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 | | 0.679571 |
| 7 7 | 1 1 | 128 | | 0.679571 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.067999 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.108075 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.067999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9979 %
Double Excitation Contribution : 97.0021 %
||T1||/||T2|| : 0.1758
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 | | -0.156015 |
| 2 2 | 1 1 | 55 | | 0.049223 |
| 3 3 | 1 1 | 70 | | 0.049223 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.233668 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.233668 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.565179 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.565179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8816
Printed all single excitations greater than 0.034629
Printed all double excitations greater than 0.196979
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= 0.994799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708378 19.275942
2 0.796080 21.662445
3 1.002707 27.285034
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= 1.002707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708387 19.276178
2 0.796100 21.662983
3 1.002182 27.270750
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= 1.002182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708385 19.276143
2 0.796098 21.662918
3 1.002214 27.271639
Converged root to diff. -0.000033 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.198110011577484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7656 %
Double Excitation Contribution : 3.2344 %
||T1||/||T2|| : 5.4697
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 | | 0.693269 |
| 7 7 | 1 1 | 128 | | -0.693269 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066170 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.066170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.035969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7121 %
Double Excitation Contribution : 4.2879 %
||T1||/||T2|| : 4.7246
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 | | 0.679831 |
| 7 7 | 1 1 | 128 | | 0.679831 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.067320 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.106657 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.067320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3484 %
Double Excitation Contribution : 96.6516 %
||T1||/||T2|| : 0.1861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.165545 |
| 2 2 | 1 1 | 55 | | 0.050927 |
| 3 3 | 1 1 | 70 | | 0.050927 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.233596 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.233596 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.563219 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.563219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8810
Printed all single excitations greater than 0.036597
Printed all double excitations greater than 0.196623
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= 0.796098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708137 19.269388
2 0.795605 21.649515
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= 0.795605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708136 19.269359
2 0.795603 21.649462
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.404721221598436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8108 %
Double Excitation Contribution : 3.1892 %
||T1||/||T2|| : 5.5096
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 | | 0.693434 |
| 7 7 | 1 1 | 128 | | -0.693434 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.065303 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.065303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8141 %
Double Excitation Contribution : 4.1859 %
||T1||/||T2|| : 4.7843
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 | | 0.680266 |
| 7 7 | 1 1 | 128 | | 0.680266 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066177 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.104298 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.066177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040919
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708042 19.266792
Converged root to diff. 0.000094 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.492282753616934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8284 %
Double Excitation Contribution : 3.1716 %
||T1||/||T2|| : 5.5253
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 | | 0.693497 |
| 7 7 | 1 1 | 128 | | -0.693497 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.064974 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.064974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035618
--------------------------
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= 1.041527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6736208811 18.3301566072
2 0.6940668001 18.8865183649
3 1.0417930648 28.3486313533
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.526703460776844
@@ 1 2 -197.506257541769827
@@ 1 3 -197.158531277078794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0308 %
Double Excitation Contribution (+/-): 0.5104 % / 0.4588 %
||T1||/||T2|| : 10.1081
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 | | 0.693806 |
| 7 7 | 1 1 | 128 | | 0.693806 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.046443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8645 %
Double Excitation Contribution (+/-): 0.2624 % / 0.8731 %
||T1||/||T2|| : 9.3311
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 | | -0.699151 |
| 7 7 | 1 1 | 128 | | 0.699151 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.054368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6154 %
Double Excitation Contribution (+/-): 1.3270 % / 1.0575 %
||T1||/||T2|| : 6.3981
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 | | 0.936033 |
| 5 5 | 1 1 | 85 | | 0.230775 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.035450 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.035450 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.092931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030884
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= 1.041793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673622 18.330182
2 0.694068 18.886544
3 1.041794 28.348653
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.158530476761854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0308 %
Double Excitation Contribution (+/-): 0.5104 % / 0.4588 %
||T1||/||T2|| : 10.1081
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 | | 0.693806 |
| 7 7 | 1 1 | 128 | | 0.693806 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.046443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8645 %
Double Excitation Contribution (+/-): 0.2624 % / 0.8731 %
||T1||/||T2|| : 9.3311
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 | | -0.699151 |
| 7 7 | 1 1 | 128 | | 0.699151 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.054368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6154 %
Double Excitation Contribution (+/-): 1.3270 % / 1.0575 %
||T1||/||T2|| : 6.3981
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 | | 0.936033 |
| 5 5 | 1 1 | 85 | | 0.230775 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.035450 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.035450 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.092931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030884
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= 0.694068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.672985 18.312853
2 0.693521 18.871663
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= 0.693521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.672983 18.312811
2 0.693519 18.871620
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.506805034755700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0552 %
Double Excitation Contribution (+/-): 0.4918 % / 0.4530 %
||T1||/||T2|| : 10.2393
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 | | 0.693889 |
| 7 7 | 1 1 | 128 | | 0.693889 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.045067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8941 %
Double Excitation Contribution (+/-): 0.2575 % / 0.8485 %
||T1||/||T2|| : 9.4563
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 | | -0.699258 |
| 7 7 | 1 1 | 128 | | 0.699258 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.052913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021033
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.672983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.672957 18.312080
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.527367758987992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0565 %
Double Excitation Contribution (+/-): 0.4910 % / 0.4526 %
||T1||/||T2|| : 10.2462
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 | | 0.693893 |
| 7 7 | 1 1 | 128 | | 0.693893 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.045018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019427
*******************************************************************************
--------------------------
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= 1.118258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4415346848 12.0147699494
2 0.9740816282 26.5061094357
3 1.0168992041 27.6712349469
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.758789657095349
@@ 2 2 -197.226242713709240
@@ 2 3 -197.183425137719667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1672 %
Double Excitation Contribution : 4.8328 %
||T1||/||T2|| : 4.4376
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 | | 0.970999 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.047529 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.091718 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050857 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.111030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.043967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8345 %
Double Excitation Contribution : 99.1655 %
||T1||/||T2|| : 0.0917
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 | | -0.087858 |
| 1 2 | 2 1 | 32 | | -0.021384 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.586063 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.743854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.018270
Printed all double excitations greater than 0.199164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1159 %
Double Excitation Contribution : 6.8841 %
||T1||/||T2|| : 3.6778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.934922 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.091777 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.066557 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.127837 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.077377 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.063529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.192993
Printed all double excitations greater than 0.052475
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= 1.016899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441253 12.007114
2 0.983040 26.749874
3 1.016975 27.673307
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.183348984373794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2393 %
Double Excitation Contribution : 4.7607 %
||T1||/||T2|| : 4.4727
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 | | 0.971372 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.047118 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.090362 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050556 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.109721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8885 %
Double Excitation Contribution : 99.1115 %
||T1||/||T2|| : 0.0947
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 | | -0.090297 |
| 1 2 | 2 1 | 32 | | -0.022095 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.582105 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.745026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.018852
Printed all double excitations greater than 0.199110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5233 %
Double Excitation Contribution : 6.4767 %
||T1||/||T2|| : 3.8000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.937165 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.091858 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.066423 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.118791 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.073199 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.056672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.193415
Printed all double excitations greater than 0.050899
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= 0.983040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441165 12.004698
2 0.985879 26.827143
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= 0.985879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441174 12.004968
2 0.985647 26.820825
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= 0.985647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441174 12.004946
2 0.985666 26.821337
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.214658322880268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2616 %
Double Excitation Contribution : 4.7384 %
||T1||/||T2|| : 4.4838
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 | | 0.971487 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046988 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.089945 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050457 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.109316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9064 %
Double Excitation Contribution : 99.0936 %
||T1||/||T2|| : 0.0956
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 | | -0.091021 |
| 1 2 | 2 1 | 32 | | -0.022318 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.580839 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.745407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.019041
Printed all double excitations greater than 0.199092
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440079 11.975154
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440076 11.975081
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.760248194438788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5396 %
Double Excitation Contribution : 4.4604 %
||T1||/||T2|| : 4.6281
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 | | 0.972924 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.045337 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.084712 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.049202 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.104199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042239
*******************************************************************************
--------------------------
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= 1.107736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4288053906 11.6683882359
2 0.9572025114 26.0468053051
3 0.9879350431 26.8830800315
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.771518951232935
@@ 2 2 -197.243121830445801
@@ 2 3 -197.212389298798200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4590 %
Double Excitation Contribution (+/-): 0.4375 % / 1.1035 %
||T1||/||T2|| : 7.9933
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 | | 0.984282 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.039285 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.046473 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.050653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4581 %
Double Excitation Contribution (+/-): 88.9664 % / 10.5755 %
||T1||/||T2|| : 0.0678
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 | | 0.036013 |
| 2 1 | 1 2 | 16 | | 0.023240 |
| 5 6 | 2 1 | 82 | | 0.049333 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.205311 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.217942 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.906907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.013536
Printed all double excitations greater than 0.199541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0470 %
Double Excitation Contribution (+/-): 1.7631 % / 16.1899 %
||T1||/||T2|| : 2.1378
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 | | 0.257373 |
| 5 6 | 2 1 | 82 | | 0.824501 |
| 5 6 | 3 1 | 83 | | -0.197243 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.268726 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.114601 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.183598 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.166630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.181160
Printed all double excitations greater than 0.084742
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= 0.987935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428440 11.658438
2 0.966966 26.312490
3 0.990231 26.945543
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= 0.990231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428454 11.658833
2 0.966788 26.307638
3 0.990231 26.945556
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.210093366939361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4875 %
Double Excitation Contribution (+/-): 0.4288 % / 1.0837 %
||T1||/||T2|| : 8.0696
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 | | 0.984432 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.038514 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.045699 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.049901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6755 %
Double Excitation Contribution (+/-): 87.8379 % / 11.4866 %
||T1||/||T2|| : 0.0825
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 | | 0.036363 |
| 2 1 | 1 2 | 16 | | 0.026847 |
| 5 6 | 2 1 | 82 | | 0.065358 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.205425 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.227646 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.900437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.016438
Printed all double excitations greater than 0.199323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1046 %
Double Excitation Contribution (+/-): 0.5550 % / 4.3404 %
||T1||/||T2|| : 4.4076
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 | | 0.209834 |
| 5 6 | 2 1 | 82 | | 0.905539 |
| 5 6 | 3 1 | 83 | | -0.218700 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.126307 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.105172 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.056588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044251
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= 0.966788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428388 11.657043
2 0.968598 26.356888
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= 0.968598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428400 11.657350
2 0.968460 26.353141
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= 0.968460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428399 11.657326
2 0.968471 26.353426
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.231853725353460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.4274 % / 1.0805 %
||T1||/||T2|| : 8.0817
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 | | 0.984458 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.038409 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.045589 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.049793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7436 %
Double Excitation Contribution (+/-): 87.6164 % / 11.6400 %
||T1||/||T2|| : 0.0866
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 | | 0.036614 |
| 2 1 | 1 2 | 16 | | 0.027786 |
| 5 6 | 2 1 | 82 | | 0.069573 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.205415 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.229301 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.899181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.017246
Printed all double excitations greater than 0.199255
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427177 11.624088
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427172 11.623946
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.773152183578759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5850 %
Double Excitation Contribution (+/-): 0.3994 % / 1.0156 %
||T1||/||T2|| : 8.3469
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 | | 0.984942 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.035890 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.043043 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.047296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023791
*******************************************************************************
--------------------------
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= 1.118258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4415346848 12.0147699494
2 0.9740816282 26.5061094357
3 1.0168992041 27.6712349469
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.758789657095349
@@ 3 2 -197.226242713709240
@@ 3 3 -197.183425137719638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1672 %
Double Excitation Contribution : 4.8328 %
||T1||/||T2|| : 4.4376
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 | | 0.970999 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050857 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.091718 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.047529 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.111030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.043967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8345 %
Double Excitation Contribution : 99.1655 %
||T1||/||T2|| : 0.0917
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 | | -0.087858 |
| 1 3 | 2 1 | 40 | | -0.021384 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.586063 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.743854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.018270
Printed all double excitations greater than 0.199164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1159 %
Double Excitation Contribution : 6.8841 %
||T1||/||T2|| : 3.6778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.934922 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.091777 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.066557 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.077377 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.127837 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.063529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.192993
Printed all double excitations greater than 0.052475
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= 1.016899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441253 12.007114
2 0.983040 26.749874
3 1.016975 27.673307
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.183348984373822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2393 %
Double Excitation Contribution : 4.7607 %
||T1||/||T2|| : 4.4727
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 | | 0.971372 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050556 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.090362 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.047118 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.109721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8885 %
Double Excitation Contribution : 99.1115 %
||T1||/||T2|| : 0.0947
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 | | -0.090297 |
| 1 3 | 2 1 | 40 | | -0.022095 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.582105 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.745026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.018852
Printed all double excitations greater than 0.199110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5233 %
Double Excitation Contribution : 6.4767 %
||T1||/||T2|| : 3.8000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.937165 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.091858 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.066423 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.073199 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.118791 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.056672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.193415
Printed all double excitations greater than 0.050899
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= 0.983040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441165 12.004698
2 0.985879 26.827143
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= 0.985879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441174 12.004968
2 0.985647 26.820825
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= 0.985647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441174 12.004946
2 0.985666 26.821337
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.214658322880240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2616 %
Double Excitation Contribution : 4.7384 %
||T1||/||T2|| : 4.4838
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 | | 0.971487 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050457 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.089945 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046988 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.109316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9064 %
Double Excitation Contribution : 99.0936 %
||T1||/||T2|| : 0.0956
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 | | -0.091021 |
| 1 3 | 2 1 | 40 | | -0.022318 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.580839 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.745407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.019041
Printed all double excitations greater than 0.199092
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440079 11.975154
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440076 11.975081
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.760248194438788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5396 %
Double Excitation Contribution : 4.4604 %
||T1||/||T2|| : 4.6281
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 | | 0.972924 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.049202 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.084712 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.045337 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.104199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042239
*******************************************************************************
--------------------------
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= 1.107736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4288053906 11.6683882359
2 0.9572025114 26.0468053051
3 0.9879350431 26.8830800315
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.771518951232906
@@ 3 2 -197.243121830445801
@@ 3 3 -197.212389298798200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4590 %
Double Excitation Contribution (+/-): 0.4375 % / 1.1035 %
||T1||/||T2|| : 7.9933
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 | | 0.984282 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.046473 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.050653 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.039285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4581 %
Double Excitation Contribution (+/-): 88.9664 % / 10.5755 %
||T1||/||T2|| : 0.0678
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 | | 0.036013 |
| 3 1 | 1 2 | 16 | | 0.023240 |
| 5 7 | 2 1 | 90 | | 0.049333 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.217942 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.906907 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.205311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.013536
Printed all double excitations greater than 0.199541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0470 %
Double Excitation Contribution (+/-): 1.7631 % / 16.1899 %
||T1||/||T2|| : 2.1378
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 | | 0.257373 |
| 5 7 | 2 1 | 90 | | 0.824501 |
| 5 7 | 3 1 | 91 | | -0.197243 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.183598 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.268726 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.114601 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.166630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.181160
Printed all double excitations greater than 0.084742
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= 0.987935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428440 11.658438
2 0.966966 26.312490
3 0.990231 26.945543
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= 0.990231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428454 11.658833
2 0.966788 26.307638
3 0.990231 26.945556
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.210093366939361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4875 %
Double Excitation Contribution (+/-): 0.4288 % / 1.0837 %
||T1||/||T2|| : 8.0696
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 | | 0.984432 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.045699 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.049901 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.038514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6755 %
Double Excitation Contribution (+/-): 87.8379 % / 11.4866 %
||T1||/||T2|| : 0.0825
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 | | 0.036363 |
| 3 1 | 1 2 | 16 | | 0.026847 |
| 5 7 | 2 1 | 90 | | 0.065358 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.227646 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.900437 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.205425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.016438
Printed all double excitations greater than 0.199323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1046 %
Double Excitation Contribution (+/-): 0.5550 % / 4.3404 %
||T1||/||T2|| : 4.4076
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 | | 0.209834 |
| 5 7 | 2 1 | 90 | | 0.905539 |
| 5 7 | 3 1 | 91 | | -0.218700 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.105172 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.126307 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.056588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044251
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= 0.966788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428388 11.657043
2 0.968598 26.356888
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= 0.968598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428400 11.657350
2 0.968460 26.353141
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= 0.968460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428399 11.657326
2 0.968471 26.353426
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.231853725353460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.4274 % / 1.0805 %
||T1||/||T2|| : 8.0817
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 | | 0.984458 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.045589 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.049793 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.038409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7436 %
Double Excitation Contribution (+/-): 87.6164 % / 11.6400 %
||T1||/||T2|| : 0.0866
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 | | 0.036614 |
| 3 1 | 1 2 | 16 | | 0.027786 |
| 5 7 | 2 1 | 90 | | 0.069573 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.229301 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.899181 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.205415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.017246
Printed all double excitations greater than 0.199255
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427177 11.624088
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427172 11.623946
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.773152183578731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5850 %
Double Excitation Contribution (+/-): 0.3994 % / 1.0156 %
||T1||/||T2|| : 8.3469
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 | | 0.984942 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.043043 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.047296 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.035890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023791
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.212233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7085478928 19.2805689433
2 0.7086879565 19.2843802701
3 0.9487295106 25.8162432231
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.491776449027412
@@ 4 2 -197.491636385339518
@@ 4 3 -197.251594831311479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0944 %
Double Excitation Contribution : 3.9056 %
||T1||/||T2|| : 4.9603
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 | | 0.690425 |
| 7 6 | 1 1 | 55 | | -0.690425 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.061835 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.061835 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.061835 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.061835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7184 %
Double Excitation Contribution : 4.2816 %
||T1||/||T2|| : 4.7282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.689507 |
| 7 6 | 1 1 | 55 | | 0.689507 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.070242 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.063471 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.070242 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.063471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1133 %
Double Excitation Contribution : 99.8867 %
||T1||/||T2|| : 0.0337
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 | | -0.023681 |
| 3 2 | 1 1 | 17 | | -0.023681 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.864501 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.278369 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.278369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.006732
Printed all double excitations greater than 0.199887
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= 0.948730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708105 19.268517
2 0.708318 19.274320
3 0.969330 26.376812
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= 0.969330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708132 19.269242
2 0.708340 19.274912
3 0.967862 26.336872
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= 0.967862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708129 19.269166
2 0.708338 19.274845
3 0.967968 26.339736
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= 0.967968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708129 19.269171
2 0.708338 19.274850
3 0.967960 26.339530
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.232364380048864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1814 %
Double Excitation Contribution : 3.8186 %
||T1||/||T2|| : 5.0188
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 | | 0.690738 |
| 7 6 | 1 1 | 55 | | -0.690738 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060620 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.060620 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.060620 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.060620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8138 %
Double Excitation Contribution : 4.1862 %
||T1||/||T2|| : 4.7841
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 | | 0.689851 |
| 7 6 | 1 1 | 55 | | 0.689851 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.069043 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.062329 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.069043 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.062329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1305 %
Double Excitation Contribution : 99.8695 %
||T1||/||T2|| : 0.0361
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 | | -0.025424 |
| 3 2 | 1 1 | 17 | | -0.025424 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.862620 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.279931 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.279931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.007225
Printed all double excitations greater than 0.199869
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= 0.708338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707775 19.259550
2 0.708041 19.266780
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= 0.708041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707775 19.259537
2 0.708041 19.266768
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.492283616135211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2577 %
Double Excitation Contribution : 3.7423 %
||T1||/||T2|| : 5.0716
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 | | 0.691016 |
| 7 6 | 1 1 | 55 | | -0.691016 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.059567 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.059567 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.059567 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.059567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8973 %
Double Excitation Contribution : 4.1027 %
||T1||/||T2|| : 4.8347
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 | | 0.690154 |
| 7 6 | 1 1 | 55 | | 0.690154 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.068000 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.061326 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.068000 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.061326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040510
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707775 19.259525
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.492549788078151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2577 %
Double Excitation Contribution : 3.7423 %
||T1||/||T2|| : 5.0716
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 | | 0.691016 |
| 7 6 | 1 1 | 55 | | -0.691016 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.059567 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.059567 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.059567 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.059567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038690
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.237443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6944477460 18.8968844309
2 0.7084644722 19.2782989510
3 0.8956536126 24.3719745726
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.505876595839965
@@ 4 2 -197.491859869709600
@@ 4 3 -197.304670729226814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8440 %
Double Excitation Contribution (+/-): 0.2657 % / 0.8903 %
||T1||/||T2|| : 9.2468
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 | | 0.699076 |
| 7 6 | 1 1 | 55 | | 0.699076 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029922 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025451 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029922 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7089 %
Double Excitation Contribution (+/-): 0.2752 % / 1.0159 %
||T1||/||T2|| : 8.7438
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 | | -0.699826 |
| 7 6 | 1 1 | 55 | | 0.699826 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.034362 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.026167 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.034362 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0681 %
Double Excitation Contribution (+/-): 0.0966 % / 99.8353 %
||T1||/||T2|| : 0.0261
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 | | 0.017492 |
| 3 2 | 1 1 | 17 | | -0.017492 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.869889 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.274881 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.274881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.005219
Printed all double excitations greater than 0.199932
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= 0.895654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693819 18.879767
2 0.707944 19.264126
3 0.923886 25.140210
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= 0.923886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693861 18.880907
2 0.707975 19.264984
3 0.921821 25.084029
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= 0.921821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693854 18.880721
2 0.707968 19.264800
3 0.921973 25.088173
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= 0.921973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693854 18.880735
2 0.707969 19.264813
3 0.921962 25.087868
Converged root to diff. 0.000011 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.278362128604215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8755 %
Double Excitation Contribution (+/-): 0.2607 % / 0.8638 %
||T1||/||T2|| : 9.3770
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 | | 0.699188 |
| 7 6 | 1 1 | 55 | | 0.699188 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029116 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024690 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029116 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7463 %
Double Excitation Contribution (+/-): 0.2697 % / 0.9841 %
||T1||/||T2|| : 8.8748
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 | | -0.699959 |
| 7 6 | 1 1 | 55 | | 0.699959 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.033544 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025464 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033544 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0774 %
Double Excitation Contribution (+/-): 0.1067 % / 99.8159 %
||T1||/||T2|| : 0.0278
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 | | 0.018913 |
| 3 2 | 1 1 | 17 | | -0.018913 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.867847 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.276853 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.276853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.005565
Printed all double excitations greater than 0.199923
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= 0.707969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693541 18.872201
2 0.707706 19.257657
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= 0.707706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693540 18.872180
2 0.707705 19.257637
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.492619188192862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8930 %
Double Excitation Contribution (+/-): 0.2576 % / 0.8493 %
||T1||/||T2|| : 9.4518
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 | | 0.699253 |
| 7 6 | 1 1 | 55 | | 0.699253 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.028683 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024284 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028683 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7667 %
Double Excitation Contribution (+/-): 0.2664 % / 0.9669 %
||T1||/||T2|| : 8.9491
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 | | -0.700034 |
| 7 6 | 1 1 | 55 | | 0.700034 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.033095 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025069 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033095 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022210
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.693540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693524 18.871737
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.506800734357483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8941 %
Double Excitation Contribution (+/-): 0.2574 % / 0.8485 %
||T1||/||T2|| : 9.4563
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 | | 0.699257 |
| 7 6 | 1 1 | 55 | | 0.699257 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.028663 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024265 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028663 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021033
*******************************************************************************
--------------------------
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= 1.065205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4783695807 13.0170984540
2 0.5007667760 13.6265571420
3 1.0413284578 28.3359887544
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.721954761195747
@@ 5 2 -197.699557565842923
@@ 5 3 -197.158995884053866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8797 %
Double Excitation Contribution : 4.1203 %
||T1||/||T2|| : 4.8239
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 | | -0.690600 |
| 3 7 | 1 1 | 129 | | 0.690600 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.049980 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.044038 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.074632 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.044038 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.049980 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5180 %
Double Excitation Contribution : 4.4820 %
||T1||/||T2|| : 4.6164
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 | | 0.689830 |
| 3 7 | 1 1 | 129 | | 0.689830 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.058105 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.044052 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.074662 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.044052 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058105 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2400 %
Double Excitation Contribution : 81.7600 %
||T1||/||T2|| : 0.4723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | -0.132346 |
| 5 1 | 1 2 | 29 | | -0.402566 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.562282 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.239976 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.562282 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.239976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.085417
Printed all double excitations greater than 0.180842
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= 1.041328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478311 13.015514
2 0.500703 13.624811
3 1.042899 28.378737
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= 1.042899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478316 13.015639
2 0.500708 13.624953
3 1.042798 28.375986
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= 1.042798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478316 13.015631
2 0.500707 13.624944
3 1.042805 28.376164
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.157519482355070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8905 %
Double Excitation Contribution : 4.1095 %
||T1||/||T2|| : 4.8305
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 | | -0.690639 |
| 3 7 | 1 1 | 129 | | 0.690639 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.049834 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.043989 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.074473 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043989 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.049834 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195847
Printed all double excitations greater than 0.040544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5311 %
Double Excitation Contribution : 4.4689 %
||T1||/||T2|| : 4.6235
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 | | 0.689877 |
| 3 7 | 1 1 | 129 | | 0.689877 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.057930 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.043997 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.074492 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043997 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.057930 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195480
Printed all double excitations greater than 0.042280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0616 %
Double Excitation Contribution : 79.9384 %
||T1||/||T2|| : 0.5010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | -0.134728 |
| 5 1 | 1 2 | 29 | | -0.423469 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.555732 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.236592 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.555732 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.236592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.089580
Printed all double excitations greater than 0.178817
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= 0.500707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477301 12.988023
2 0.499591 13.594555
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= 0.499591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477299 12.987962
2 0.499588 13.594486
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.700736167132732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0857 %
Double Excitation Contribution : 3.9143 %
||T1||/||T2|| : 4.9545
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 | | -0.691345 |
| 3 7 | 1 1 | 129 | | 0.691345 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047041 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.043069 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.071657 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043069 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.047041 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.071657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196047
Printed all double excitations greater than 0.039569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7650 %
Double Excitation Contribution : 4.2350 %
||T1||/||T2|| : 4.7553
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 | | 0.690720 |
| 3 7 | 1 1 | 129 | | 0.690720 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.054769 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.042969 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.071411 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.042969 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054769 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.071411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195719
Printed all double excitations greater than 0.041158
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477270 12.987176
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.723054404083996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0921 %
Double Excitation Contribution : 3.9079 %
||T1||/||T2|| : 4.9587
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 | | -0.691369 |
| 3 7 | 1 1 | 129 | | 0.691369 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046965 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.043033 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.071573 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043033 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046965 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.071573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196053
Printed all double excitations greater than 0.039537
*******************************************************************************
--------------------------
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= 1.038322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4510564965 12.2738716262
2 0.4698267164 12.7846352917
3 1.0207076627 27.7748683754
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.749267845384651
@@ 5 2 -197.730497625481064
@@ 5 3 -197.179616679181606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8284 %
Double Excitation Contribution (+/-): 0.3682 % / 0.8034 %
||T1||/||T2|| : 9.1845
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 | | 0.697784 |
| 3 7 | 1 1 | 129 | | 0.697784 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.024747 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024852 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030391 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024852 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030391 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7277 %
Double Excitation Contribution (+/-): 0.3248 % / 0.9475 %
||T1||/||T2|| : 8.8091
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 | | 0.700024 |
| 3 7 | 1 1 | 129 | | -0.700024 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.029751 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030771 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.029751 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.030771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3091 %
Double Excitation Contribution (+/-): 0.2590 % / 66.4319 %
||T1||/||T2|| : 0.7067
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 | | 0.564285 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.553241 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.553241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.115428
Printed all double excitations greater than 0.163329
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= 1.020708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451012 12.272666
2 0.469786 12.783535
3 1.021971 27.809246
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= 1.021971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451018 12.272836
2 0.469793 12.783706
3 1.021881 27.806787
Converged root to diff. 0.000090 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.178443705401037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8307 %
Double Excitation Contribution (+/-): 0.3674 % / 0.8018 %
||T1||/||T2|| : 9.1936
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 | | 0.697793 |
| 3 7 | 1 1 | 129 | | 0.697793 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.024703 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024808 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030345 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024808 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030345 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7302 %
Double Excitation Contribution (+/-): 0.3241 % / 0.9457 %
||T1||/||T2|| : 8.8178
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 | | 0.700034 |
| 3 7 | 1 1 | 129 | | -0.700034 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.029699 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030726 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.029699 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.030726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9709 %
Double Excitation Contribution (+/-): 0.2721 % / 63.7570 %
||T1||/||T2|| : 0.7495
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 | | 0.586833 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.541800 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.541800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.119951
Printed all double excitations greater than 0.160036
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= 0.469793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449775 12.239009
2 0.468644 12.752442
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= 0.468644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449771 12.238903
2 0.468640 12.752335
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.731684628212463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8907 %
Double Excitation Contribution (+/-): 0.3472 % / 0.7621 %
||T1||/||T2|| : 9.4416
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 | | 0.698004 |
| 3 7 | 1 1 | 129 | | 0.698004 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.023335 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023475 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.029004 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023475 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.029004 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7953 %
Double Excitation Contribution (+/-): 0.3069 % / 0.8978 %
||T1||/||T2|| : 9.0559
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 | | 0.700268 |
| 3 7 | 1 1 | 129 | | -0.700268 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.028252 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.029332 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.028252 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.029332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021952
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449747 12.238251
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.750576884896361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8923 %
Double Excitation Contribution (+/-): 0.3467 % / 0.7610 %
||T1||/||T2|| : 9.4488
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 | | 0.698010 |
| 3 7 | 1 1 | 129 | | 0.698010 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.023305 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023443 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028970 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023443 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.028970 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021049
*******************************************************************************
--------------------------
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= 1.174138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356187775 11.8537899242
2 0.5877980013 15.9947972522
3 1.0164377238 27.6586774281
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.764705564346087
@@ 6 2 -197.612526340532412
@@ 6 3 -197.183886618057784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8360 %
Double Excitation Contribution : 4.1640 %
||T1||/||T2|| : 4.7975
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 | | 0.957624 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.093846 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.074005 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.048253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4033 %
Double Excitation Contribution : 4.5967 %
||T1||/||T2|| : 4.5558
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 | | 0.954624 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.100280 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.082515 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195349
Printed all double excitations greater than 0.042880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2129 %
Double Excitation Contribution : 99.7871 %
||T1||/||T2|| : 0.0462
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 | | -0.017487 |
| 1 6 | 3 1 | 84 | | -0.015555 |
| 1 6 | 4 1 | 85 | | 0.010365 |
| 2 5 | 1 1 | 67 | | 0.012688 |
| 4 7 | 1 1 | 109 | | -0.015555 |
| 5 2 | 1 1 | 31 | | -0.032168 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.381999 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.312553 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.822754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.009228
Printed all double excitations greater than 0.199787
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= 1.016438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435256 11.843923
2 0.587447 15.985250
3 1.032887 28.106293
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= 1.032887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435293 11.844915
2 0.587482 15.986208
3 1.031277 28.062486
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= 1.031277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435288 11.844795
2 0.587478 15.986080
3 1.031427 28.066568
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= 1.031427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435289 11.844806
2 0.587478 15.986092
3 1.031413 28.066188
Converged root to diff. 0.000014 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.168910883267557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9008 %
Double Excitation Contribution : 4.0992 %
||T1||/||T2|| : 4.8368
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 | | 0.957916 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.092528 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.072669 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.047810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4863 %
Double Excitation Contribution : 4.5137 %
||T1||/||T2|| : 4.5994
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 | | 0.955002 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.098889 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.081089 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1657 %
Double Excitation Contribution : 99.8343 %
||T1||/||T2|| : 0.0407
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 | | -0.014189 |
| 1 6 | 3 1 | 84 | | -0.015414 |
| 1 6 | 4 1 | 85 | | 0.010160 |
| 2 5 | 1 1 | 67 | | 0.015050 |
| 4 7 | 1 1 | 109 | | -0.015414 |
| 5 2 | 1 1 | 31 | | -0.024907 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.409600 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.275965 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.819256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.008142
Printed all double excitations greater than 0.199834
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= 0.587478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434511 11.823654
2 0.586704 15.965020
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= 0.586704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434510 11.823612
2 0.586702 15.964973
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.613622347881829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0593 %
Double Excitation Contribution : 3.9407 %
||T1||/||T2|| : 4.9372
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 | | 0.958632 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.089299 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.069445 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6875 %
Double Excitation Contribution : 4.3125 %
||T1||/||T2|| : 4.7104
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 | | 0.955919 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.095451 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.077607 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.043978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041533
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434306 11.818079
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434306 11.818069
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 -197.766018287510747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1022 %
Double Excitation Contribution : 3.8978 %
||T1||/||T2|| : 4.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.958843 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.088422 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.068580 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039485
*******************************************************************************
--------------------------
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= 1.127702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4206127612 11.4454554488
2 0.5851083040 15.9216068642
3 1.0053941859 27.3581674744
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.779711580661825
@@ 6 2 -197.615216037881623
@@ 6 3 -197.194930155988146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.3443 % / 0.9208 %
||T1||/||T2|| : 8.8343
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 | | 0.975248 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.042721 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030608 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5282 %
Double Excitation Contribution (+/-): 0.3994 % / 1.0724 %
||T1||/||T2|| : 8.1820
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 | | 0.974566 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.047337 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.035435 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.041943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4884 %
Double Excitation Contribution (+/-): 3.4232 % / 96.0883 %
||T1||/||T2|| : 0.0701
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 | | 0.015894 |
| 1 6 | 2 1 | 83 | | -0.029958 |
| 1 6 | 3 1 | 84 | | 0.033597 |
| 4 7 | 1 1 | 109 | | 0.033597 |
| 5 2 | 1 1 | 31 | | -0.035742 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.531468 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.747191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.013978
Printed all double excitations greater than 0.199511
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= 1.005394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420305 11.437081
2 0.584812 15.913539
3 1.016936 27.672224
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= 1.016936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420330 11.437769
2 0.584836 15.914205
3 1.015895 27.643911
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= 1.015895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420325 11.437637
2 0.584831 15.914057
3 1.015989 27.646464
Converged root to diff. -0.000094 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.184335468804733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7510 %
Double Excitation Contribution (+/-): 0.3398 % / 0.9092 %
||T1||/||T2|| : 8.8917
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 | | 0.975318 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.042216 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030108 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5504 %
Double Excitation Contribution (+/-): 0.3927 % / 1.0569 %
||T1||/||T2|| : 8.2453
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 | | 0.974659 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.046792 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.034883 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.041395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5103 %
Double Excitation Contribution (+/-): 3.6034 % / 95.8862 %
||T1||/||T2|| : 0.0716
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 | | 0.014761 |
| 1 6 | 2 1 | 83 | | -0.028705 |
| 1 6 | 3 1 | 84 | | 0.036045 |
| 4 7 | 1 1 | 109 | | 0.036045 |
| 5 2 | 1 1 | 31 | | -0.035182 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.523560 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.748355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.014288
Printed all double excitations greater than 0.199489
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= 0.584831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419476 11.414522
2 0.584005 15.891581
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= 0.584005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419473 11.414445
2 0.584002 15.891492
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.616322733163230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8001 %
Double Excitation Contribution (+/-): 0.3262 % / 0.8738 %
||T1||/||T2|| : 9.0741
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 | | 0.975537 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.040691 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.028636 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.035680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6177 %
Double Excitation Contribution (+/-): 0.3730 % / 1.0093 %
||T1||/||T2|| : 8.4464
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 | | 0.974943 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.045115 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.033225 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.039714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023514
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419226 11.407722
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419225 11.407701
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.781099034171376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8150 %
Double Excitation Contribution (+/-): 0.3220 % / 0.8630 %
||T1||/||T2|| : 9.1317
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 | | 0.975610 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.040225 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.028190 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.035222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021772
*******************************************************************************
--------------------------
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= 1.174138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356187775 11.8537899242
2 0.5877980013 15.9947972522
3 1.0164377238 27.6586774281
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.764705564346087
@@ 7 2 -197.612526340532412
@@ 7 3 -197.183886618057841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8360 %
Double Excitation Contribution : 4.1640 %
||T1||/||T2|| : 4.7975
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 | | 0.957624 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.048253 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.093846 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.074005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4033 %
Double Excitation Contribution : 4.5967 %
||T1||/||T2|| : 4.5558
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 | | 0.954624 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.082515 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.100280 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195349
Printed all double excitations greater than 0.042880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2129 %
Double Excitation Contribution : 99.7871 %
||T1||/||T2|| : 0.0462
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 | | -0.017487 |
| 1 7 | 3 1 | 92 | | 0.015555 |
| 1 7 | 4 1 | 93 | | 0.010365 |
| 3 5 | 1 1 | 67 | | 0.012688 |
| 4 6 | 1 1 | 82 | | -0.015555 |
| 5 3 | 1 1 | 39 | | -0.032168 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.312553 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.381999 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.822754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.009228
Printed all double excitations greater than 0.199787
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= 1.016438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435256 11.843923
2 0.587447 15.985250
3 1.032887 28.106293
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= 1.032887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435293 11.844915
2 0.587482 15.986208
3 1.031277 28.062486
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= 1.031277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435288 11.844795
2 0.587478 15.986080
3 1.031427 28.066568
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= 1.031427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435289 11.844806
2 0.587478 15.986092
3 1.031413 28.066188
Converged root to diff. 0.000014 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.168910883267642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9008 %
Double Excitation Contribution : 4.0992 %
||T1||/||T2|| : 4.8368
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 | | 0.957916 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.047810 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.092528 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.072669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4863 %
Double Excitation Contribution : 4.5137 %
||T1||/||T2|| : 4.5994
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 | | 0.955002 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.081089 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.098889 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1657 %
Double Excitation Contribution : 99.8343 %
||T1||/||T2|| : 0.0407
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 | | -0.014189 |
| 1 7 | 3 1 | 92 | | 0.015414 |
| 1 7 | 4 1 | 93 | | 0.010160 |
| 3 5 | 1 1 | 67 | | 0.015050 |
| 4 6 | 1 1 | 82 | | -0.015414 |
| 5 3 | 1 1 | 39 | | -0.024907 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.275965 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.409600 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.819256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.008142
Printed all double excitations greater than 0.199834
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= 0.587478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434511 11.823654
2 0.586704 15.965020
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= 0.586704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434510 11.823612
2 0.586702 15.964973
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.613622347881829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0593 %
Double Excitation Contribution : 3.9407 %
||T1||/||T2|| : 4.9372
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 | | 0.958632 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046679 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.089299 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.069445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6875 %
Double Excitation Contribution : 4.3125 %
||T1||/||T2|| : 4.7104
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 | | 0.955919 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.077607 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.095451 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.043978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041533
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434306 11.818079
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434306 11.818069
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 -197.766018287510747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1022 %
Double Excitation Contribution : 3.8978 %
||T1||/||T2|| : 4.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.958843 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046362 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.088422 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.068580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039485
*******************************************************************************
--------------------------
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= 1.127702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4206127612 11.4454554488
2 0.5851083040 15.9216068642
3 1.0053941859 27.3581674744
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.779711580661825
@@ 7 2 -197.615216037881623
@@ 7 3 -197.194930155988118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.3443 % / 0.9208 %
||T1||/||T2|| : 8.8343
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 | | 0.975248 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.030608 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.042721 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5282 %
Double Excitation Contribution (+/-): 0.3994 % / 1.0724 %
||T1||/||T2|| : 8.1820
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 | | 0.974566 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.035435 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.041943 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.047337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4884 %
Double Excitation Contribution (+/-): 3.4232 % / 96.0883 %
||T1||/||T2|| : 0.0701
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 | | 0.015894 |
| 1 7 | 2 1 | 91 | | -0.029958 |
| 1 7 | 3 1 | 92 | | -0.033597 |
| 4 6 | 1 1 | 82 | | 0.033597 |
| 5 3 | 1 1 | 39 | | -0.035742 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.531468 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.747191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.013978
Printed all double excitations greater than 0.199511
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= 1.005394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420305 11.437081
2 0.584812 15.913539
3 1.016936 27.672224
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= 1.016936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420330 11.437769
2 0.584836 15.914205
3 1.015895 27.643911
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= 1.015895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420325 11.437637
2 0.584831 15.914057
3 1.015989 27.646464
Converged root to diff. -0.000094 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.184335468804676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7510 %
Double Excitation Contribution (+/-): 0.3398 % / 0.9092 %
||T1||/||T2|| : 8.8917
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 | | 0.975318 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.030108 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.042216 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5504 %
Double Excitation Contribution (+/-): 0.3927 % / 1.0569 %
||T1||/||T2|| : 8.2453
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 | | 0.974659 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.034883 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.041395 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5103 %
Double Excitation Contribution (+/-): 3.6034 % / 95.8862 %
||T1||/||T2|| : 0.0716
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 | | 0.014761 |
| 1 7 | 2 1 | 91 | | -0.028705 |
| 1 7 | 3 1 | 92 | | -0.036045 |
| 4 6 | 1 1 | 82 | | 0.036045 |
| 5 3 | 1 1 | 39 | | -0.035182 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.523560 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.748355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.014288
Printed all double excitations greater than 0.199489
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= 0.584831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419476 11.414522
2 0.584005 15.891581
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= 0.584005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419473 11.414445
2 0.584002 15.891492
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.616322733163230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8001 %
Double Excitation Contribution (+/-): 0.3262 % / 0.8738 %
||T1||/||T2|| : 9.0741
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 | | 0.975537 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.028636 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.040691 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.035680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6177 %
Double Excitation Contribution (+/-): 0.3730 % / 1.0093 %
||T1||/||T2|| : 8.4464
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 | | 0.974943 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.033225 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.039714 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.045115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023514
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419226 11.407722
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419225 11.407701
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.781099034171376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8150 %
Double Excitation Contribution (+/-): 0.3220 % / 0.8630 %
||T1||/||T2|| : 9.1317
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 | | 0.975610 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.028190 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.040225 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.035222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021772
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.269941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4789177716 13.0320154876
2 0.4839752836 13.1696373894
3 0.9335781973 25.4039550159
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.721406570282937
@@ 8 2 -197.716349058294753
@@ 8 3 -197.266746144601683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7752 %
Double Excitation Contribution : 4.2248 %
||T1||/||T2|| : 4.7613
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 | | 0.690222 |
| 3 6 | 1 1 | 55 | | 0.690222 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.067723 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.059898 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.067723 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.059898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9183 %
Double Excitation Contribution : 4.0817 %
||T1||/||T2|| : 4.8476
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 | | 0.690638 |
| 3 6 | 1 1 | 55 | | -0.690638 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.067832 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.057791 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.067832 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution : 99.9922 %
||T1||/||T2|| : 0.0088
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 | | -0.005379 |
| 2 7 | 3 1 | 72 | | -0.002284 |
| 3 6 | 1 1 | 55 | | 0.005379 |
| 3 6 | 3 1 | 57 | | 0.002284 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.688152 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.688152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
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= 0.933578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478071 13.008963
2 0.483098 13.145778
3 0.970693 26.413901
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= 0.970693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478153 13.011194
2 0.483183 13.148082
3 0.967092 26.315922
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= 0.967092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478143 13.010923
2 0.483173 13.147798
3 0.967446 26.325557
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= 0.967446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478144 13.010949
2 0.483174 13.147826
3 0.967412 26.324614
Converged root to diff. 0.000035 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.232912544380326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9215 %
Double Excitation Contribution : 4.0785 %
||T1||/||T2|| : 4.8496
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 | | 0.690751 |
| 3 6 | 1 1 | 55 | | 0.690751 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.065619 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.057784 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.065619 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0622 %
Double Excitation Contribution : 3.9378 %
||T1||/||T2|| : 4.9391
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 | | 0.691157 |
| 3 6 | 1 1 | 55 | | -0.691157 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.065720 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.055667 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.065720 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.055667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0056 %
Double Excitation Contribution : 99.9944 %
||T1||/||T2|| : 0.0075
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 | | -0.004098 |
| 2 7 | 3 1 | 72 | | -0.002346 |
| 3 6 | 1 1 | 55 | | 0.004098 |
| 3 6 | 3 1 | 57 | | 0.002346 |
| 6 3 | 1 1 | 32 | | -0.002035 |
| 7 2 | 1 1 | 17 | | 0.002035 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.686395 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.686395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
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= 0.483174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477275 12.987323
2 0.482273 13.123320
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= 0.482273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477274 12.987274
2 0.482271 13.123269
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.718053072374687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0907 %
Double Excitation Contribution : 3.9093 %
||T1||/||T2|| : 4.9579
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 | | 0.691364 |
| 3 6 | 1 1 | 55 | | 0.691364 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.063190 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.055364 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063190 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.055364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196052
Printed all double excitations greater than 0.039544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2286 %
Double Excitation Contribution : 3.7714 %
||T1||/||T2|| : 5.0513
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 | | 0.691760 |
| 3 6 | 1 1 | 55 | | -0.691760 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.063268 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.053238 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063268 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.053238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196192
Printed all double excitations greater than 0.038840
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477264 12.987002
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.723060767860915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0907 %
Double Excitation Contribution : 3.9093 %
||T1||/||T2|| : 4.9579
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 | | 0.691364 |
| 3 6 | 1 1 | 55 | | 0.691364 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.063190 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.055364 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063190 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.055364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196052
Printed all double excitations greater than 0.039544
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.261648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4704842345 12.8025272686
2 0.4855084428 13.2113567754
3 0.9613313156 26.1591557807
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.729840107410922
@@ 8 2 -197.714815899023392
@@ 8 3 -197.238993026309174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.3350 % / 0.9751 %
||T1||/||T2|| : 8.6794
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 | | 0.699889 |
| 3 6 | 1 1 | 55 | | 0.699889 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032681 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029471 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032681 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6077 %
Double Excitation Contribution (+/-): 0.3587 % / 1.0336 %
||T1||/||T2|| : 8.4156
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 | | 0.700306 |
| 3 6 | 1 1 | 55 | | -0.700306 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.032840 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.030577 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032840 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 0.0401 % / 99.9570 %
||T1||/||T2|| : 0.0054
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 | | -0.001638 |
| 2 7 | 3 1 | 72 | | -0.001577 |
| 3 6 | 1 1 | 55 | | -0.001638 |
| 3 6 | 3 1 | 57 | | -0.001577 |
| 6 3 | 1 1 | 32 | | -0.002900 |
| 7 2 | 1 1 | 17 | | -0.002900 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.684738 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.684738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.001076
Printed all double excitations greater than 0.199997
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= 0.961331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469629 12.779255
2 0.484710 13.189620
3 0.989951 26.937935
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= 0.989951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469703 12.781268
2 0.484779 13.191498
3 0.987515 26.871645
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= 0.987515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469691 12.780946
2 0.484767 13.191174
3 0.987724 26.877345
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= 0.987724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469692 12.780973
2 0.484768 13.191202
3 0.987706 26.876855
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.212618054745377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.3229 % / 0.9422 %
||T1||/||T2|| : 8.8343
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 | | 0.700050 |
| 3 6 | 1 1 | 55 | | 0.700050 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.031718 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.028491 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.031718 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6560 %
Double Excitation Contribution (+/-): 0.3456 % / 0.9984 %
||T1||/||T2|| : 8.5677
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 | | 0.700479 |
| 3 6 | 1 1 | 55 | | -0.700479 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.031844 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.029572 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.031844 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 0.0436 % / 99.9535 %
||T1||/||T2|| : 0.0054
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 | | -0.001092 |
| 2 7 | 3 1 | 72 | | -0.001617 |
| 3 6 | 1 1 | 55 | | -0.001092 |
| 3 6 | 3 1 | 57 | | -0.001617 |
| 6 3 | 1 1 | 32 | | -0.003154 |
| 7 2 | 1 1 | 17 | | -0.003154 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.683241 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.683241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.001083
Printed all double excitations greater than 0.199997
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= 0.484768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468668 12.753118
2 0.483813 13.165229
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= 0.483813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468665 12.753028
2 0.483810 13.165139
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.716514389182834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7939 %
Double Excitation Contribution (+/-): 0.3073 % / 0.8988 %
||T1||/||T2|| : 9.0506
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 | | 0.700263 |
| 3 6 | 1 1 | 55 | | 0.700263 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.030441 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.027205 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030441 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7195 %
Double Excitation Contribution (+/-): 0.3286 % / 0.9519 %
||T1||/||T2|| : 8.7803
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 | | 0.700708 |
| 3 6 | 1 1 | 55 | | -0.700708 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030532 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.028254 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030532 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022632
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.468665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468647 12.752546
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.731676897684082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7954 %
Double Excitation Contribution (+/-): 0.3068 % / 0.8978 %
||T1||/||T2|| : 9.0561
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 | | 0.700268 |
| 3 6 | 1 1 | 55 | | 0.700268 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.030413 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.027177 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030413 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021951
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.6589729126
Total MP2 energy: -198.1856180822
Total CC2 energy: -198.1875539472
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7029380 | 19.12792 | 154277.068 | 97.49 |
| ^1Ag | 2 | 0.7810160 | 21.25253 | 171413.194 | 96.50 |
| ^1Ag | 3 | 1.1014062 | 29.97079 | 241730.726 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6670847 | 18.15230 | 146408.173 | 99.17 |
| ^3Ag | 2 | 0.6876186 | 18.71105 | 150914.833 | 99.06 |
| ^3Ag | 3 | 1.0376008 | 28.23455 | 227727.043 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4279409 | 11.64486 | 93922.160 | 96.28 |
| ^1B3u | 2 | 1.0120923 | 27.54043 | 222128.577 | 96.68 |
| ^1B3u | 3 | 1.1126597 | 30.27701 | 244200.583 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4152331 | 11.29907 | 91133.129 | 98.75 |
| ^3B3u | 2 | 0.9861433 | 26.83432 | 216433.432 | 99.00 |
| ^3B3u | 3 | 1.1029681 | 30.01329 | 242073.525 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4279409 | 11.64486 | 93922.160 | 96.28 |
| ^1B2u | 2 | 1.0120923 | 27.54043 | 222128.577 | 96.68 |
| ^1B2u | 3 | 1.1126597 | 30.27701 | 244200.583 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4152331 | 11.29907 | 91133.129 | 98.75 |
| ^3B2u | 2 | 0.9861433 | 26.83432 | 216433.432 | 99.00 |
| ^3B2u | 3 | 1.1029681 | 30.01329 | 242073.525 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7019324 | 19.10055 | 154056.362 | 97.08 |
| ^1B1g | 2 | 0.7029380 | 19.12792 | 154277.050 | 96.84 |
| ^1B1g | 3 | 1.2411803 | 33.77423 | 272407.590 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6876188 | 18.71106 | 150914.890 | 99.06 |
| ^3B1g | 2 | 0.7021165 | 19.10556 | 154096.755 | 98.96 |
| ^3B1g | 3 | 1.2336577 | 33.56953 | 270756.557 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4702610 | 12.79645 | 103210.369 | 96.90 |
| ^1B1u | 2 | 0.4909183 | 13.35857 | 107744.120 | 96.60 |
| ^1B1u | 3 | 1.0531541 | 28.65778 | 231140.596 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4428488 | 12.05053 | 97194.077 | 99.05 |
| ^3B1u | 2 | 0.4612516 | 12.55129 | 101233.028 | 98.97 |
| ^3B1u | 3 | 1.0294336 | 28.01231 | 225934.554 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4284708 | 11.65928 | 94038.478 | 96.94 |
| ^1B2g | 2 | 0.5782206 | 15.73418 | 126904.749 | 96.56 |
| ^1B2g | 3 | 1.1748093 | 31.96819 | 257840.825 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4131085 | 11.24125 | 90666.835 | 99.00 |
| ^3B2g | 2 | 0.5754580 | 15.65901 | 126298.434 | 98.83 |
| ^3B2g | 3 | 1.1299038 | 30.74625 | 247985.209 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4284708 | 11.65928 | 94038.478 | 96.94 |
| ^1B3g | 2 | 0.5782206 | 15.73418 | 126904.749 | 96.56 |
| ^1B3g | 3 | 1.1748093 | 31.96819 | 257840.825 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4131085 | 11.24125 | 90666.835 | 99.00 |
| ^3B3g | 2 | 0.5754580 | 15.65901 | 126298.434 | 98.83 |
| ^3B3g | 3 | 1.1299038 | 30.74625 | 247985.209 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4702624 | 12.79649 | 103210.655 | 96.90 |
| ^1Au | 2 | 0.4748677 | 12.92181 | 104221.409 | 96.98 |
| ^1Au | 3 | 1.4748741 | 40.13337 | 323697.457 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4612515 | 12.55129 | 101232.999 | 98.97 |
| ^3Au | 2 | 0.4762592 | 12.95967 | 104526.801 | 98.91 |
| ^3Au | 3 | 1.4668898 | 39.91610 | 321945.090 | 98.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.4846158982
2 ^1Ag -197.4065379633
3 ^1Ag -197.0861477068
1 ^3Ag -197.5204692190
2 ^3Ag -197.4999353653
3 ^3Ag -197.1499531823
1 ^1B3u -197.7596130932
2 ^1B3u -197.1754616739
3 ^1B3u -197.0748942105
1 ^3B3u -197.7723208555
2 ^3B3u -197.2014106638
3 ^3B3u -197.0845858023
1 ^1B2u -197.7596130932
2 ^1B2u -197.1754616739
3 ^1B2u -197.0748942105
1 ^3B2u -197.7723208555
2 ^3B2u -197.2014106638
3 ^3B2u -197.0845858023
1 ^1B1g -197.4856215059
2 ^1B1g -197.4846159809
3 ^1B1g -196.9463736295
1 ^3B1g -197.4999351083
2 ^3B1g -197.4854374618
3 ^3B1g -196.9538962901
1 ^1B1u -197.7172929002
2 ^1B1u -197.6966356122
3 ^1B1u -197.1343998900
1 ^3B1u -197.7447051453
2 ^3B1u -197.7263023304
3 ^3B1u -197.1581203627
1 ^1B2g -197.7590831093
2 ^1B2g -197.6093333612
3 ^1B2g -197.0127446957
1 ^3B2g -197.7744454484
2 ^3B2g -197.6120959346
3 ^3B2g -197.0576501862
1 ^1B3g -197.7590831093
2 ^1B3g -197.6093333612
3 ^1B3g -197.0127446957
1 ^3B3g -197.7744454484
2 ^3B3g -197.6120959346
3 ^3B3g -197.0576501862
1 ^1Au -197.7172915952
2 ^1Au -197.7126862610
3 ^1Au -196.7126798004
1 ^3Au -197.7263024586
2 ^3Au -197.7112947952
3 ^3Au -196.7206641722
Total SCF energy: -197.6589729126
Total RSTAR energy: -198.1875539472
Total CCSD energy: -198.1883157147
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7065989 | 19.22753 | 155080.534 | 97.46 |
| ^1Ag | 2 | 0.7956869 | 21.65174 | 174633.088 | 96.98 |
| ^1Ag | 3 | 1.1090349 | 30.17837 | 243405.017 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6696991 | 18.22344 | 146981.965 | 99.25 |
| ^3Ag | 2 | 0.6911530 | 18.80723 | 151690.555 | 99.13 |
| ^3Ag | 3 | 1.0415273 | 28.34140 | 228588.810 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4387245 | 11.93830 | 96288.905 | 96.68 |
| ^1B3u | 2 | 1.0177393 | 27.69410 | 223367.961 | 96.57 |
| ^1B3u | 3 | 1.1182576 | 30.42934 | 245429.167 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4250482 | 11.56615 | 93287.292 | 98.96 |
| ^3B3u | 2 | 0.9906438 | 26.95679 | 217421.184 | 99.07 |
| ^3B3u | 3 | 1.1077356 | 30.14302 | 243119.855 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4387245 | 11.93830 | 96288.905 | 96.68 |
| ^1B2u | 2 | 1.0177393 | 27.69410 | 223367.961 | 96.57 |
| ^1B2u | 3 | 1.1182576 | 30.42934 | 245429.167 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4250482 | 11.56615 | 93287.292 | 98.96 |
| ^3B2u | 2 | 0.9906438 | 26.95679 | 217421.184 | 99.07 |
| ^3B2u | 3 | 1.1077356 | 30.14302 | 243119.855 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7059048 | 19.20865 | 154928.194 | 97.10 |
| ^1B1g | 2 | 0.7065996 | 19.22755 | 155080.694 | 96.80 |
| ^1B1g | 3 | 1.2122332 | 32.98654 | 266054.443 | 10.24 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6911551 | 18.80729 | 151691.006 | 99.13 |
| ^3B1g | 2 | 0.7057798 | 19.20524 | 154900.751 | 99.04 |
| ^3B1g | 3 | 1.2374434 | 33.67255 | 271587.434 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4754957 | 12.93890 | 104359.244 | 96.97 |
| ^1B1u | 2 | 0.4982561 | 13.55824 | 109354.583 | 96.77 |
| ^1B1u | 3 | 1.0652053 | 28.98571 | 233785.540 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4467927 | 12.15785 | 98059.655 | 99.15 |
| ^3B1u | 2 | 0.4662638 | 12.68768 | 102333.069 | 99.08 |
| ^3B1u | 3 | 1.0383221 | 28.25418 | 227885.361 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4332827 | 11.79022 | 95094.558 | 96.95 |
| ^1B2g | 2 | 0.5853632 | 15.92854 | 128472.362 | 96.76 |
| ^1B2g | 3 | 1.1741384 | 31.94993 | 257693.594 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4174494 | 11.35938 | 91619.546 | 99.08 |
| ^3B2g | 2 | 0.5820178 | 15.83751 | 127738.130 | 98.98 |
| ^3B2g | 3 | 1.1277020 | 30.68633 | 247501.986 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4332827 | 11.79022 | 95094.558 | 96.95 |
| ^1B3g | 2 | 0.5853632 | 15.92854 | 128472.362 | 96.76 |
| ^1B3g | 3 | 1.1741384 | 31.94993 | 257693.594 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4174494 | 11.35938 | 91619.546 | 99.08 |
| ^3B3g | 2 | 0.5820178 | 15.83751 | 127738.130 | 98.98 |
| ^3B3g | 3 | 1.1277020 | 30.68633 | 247501.986 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4754959 | 12.93890 | 104359.293 | 96.97 |
| ^1Au | 2 | 0.4803571 | 13.07118 | 105426.189 | 97.09 |
| ^1Au | 3 | 1.2699411 | 34.55686 | 278719.858 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4662673 | 12.68778 | 102333.832 | 99.08 |
| ^3Au | 2 | 0.4817723 | 13.10969 | 105736.806 | 99.03 |
| ^3Au | 3 | 1.2616481 | 34.33119 | 276899.739 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.4817168031
2 ^1Ag -197.3926288128
3 ^1Ag -197.0792808425
1 ^3Ag -197.5186166018
2 ^3Ag -197.4971626833
3 ^3Ag -197.1467884517
1 ^1B3u -197.7495911773
2 ^1B3u -197.1705763918
3 ^1B3u -197.0700581386
1 ^3B3u -197.7632675335
2 ^3B3u -197.1976719020
3 ^3B3u -197.0805801385
1 ^1B2u -197.7495911773
2 ^1B2u -197.1705763918
3 ^1B2u -197.0700581386
1 ^3B2u -197.7632675335
2 ^3B2u -197.1976719020
3 ^3B2u -197.0805801385
1 ^1B1g -197.4824109177
2 ^1B1g -197.4817160743
3 ^1B1g -196.9760824676
1 ^3B1g -197.4971606321
2 ^3B1g -197.4825359544
3 ^3B1g -196.9508723035
1 ^1B1u -197.7128200064
2 ^1B1u -197.6900595690
3 ^1B1u -197.1231104080
1 ^3B1u -197.7415230472
2 ^3B1u -197.7220519407
3 ^3B1u -197.1499936027
1 ^1B2g -197.7550330250
2 ^1B2g -197.6029525557
3 ^1B2g -197.0141772986
1 ^3B2g -197.7708663414
2 ^3B2g -197.6062979630
3 ^3B2g -197.0606136797
1 ^1B3g -197.7550330250
2 ^1B3g -197.6029525557
3 ^1B3g -197.0141772986
1 ^3B3g -197.7708663414
2 ^3B3g -197.6062979630
3 ^3B3g -197.0606136797
1 ^1Au -197.7128197824
2 ^1Au -197.7079586506
3 ^1Au -196.9183745886
1 ^3Au -197.7220484644
2 ^3Au -197.7065433728
3 ^3Au -196.9266676586
Total SCF energy: -197.6589729126
Total RSTAR energy: -198.1883157147
Total CC3 energy: -198.2003243419
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7080416 | 19.26679 | 155397.165 | 96.83 |
| ^1Ag | 2 | 0.7956031 | 21.64946 | 174614.700 | 95.81 |
| ^1Ag | 3 | 1.0022143 | 27.27164 | 219960.619 | 3.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6729566 | 18.31208 | 147696.897 | 99.06 |
| ^3Ag | 2 | 0.6935193 | 18.87162 | 152209.893 | 98.89 |
| ^3Ag | 3 | 1.0417939 | 28.34865 | 228647.322 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4400761 | 11.97508 | 96585.549 | 95.54 |
| ^1B3u | 2 | 0.9856660 | 26.82134 | 216328.684 | 0.91 |
| ^1B3u | 3 | 1.0169754 | 27.67331 | 223200.290 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4271722 | 11.62395 | 93753.451 | 98.58 |
| ^3B3u | 2 | 0.9684706 | 26.35343 | 212554.730 | 0.74 |
| ^3B3u | 3 | 0.9902310 | 26.94556 | 217330.576 | 95.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4400761 | 11.97508 | 96585.549 | 95.54 |
| ^1B2u | 2 | 0.9856660 | 26.82134 | 216328.684 | 0.91 |
| ^1B2u | 3 | 1.0169754 | 27.67331 | 223200.290 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4271722 | 11.62395 | 93753.451 | 98.58 |
| ^3B2u | 2 | 0.9684706 | 26.35343 | 212554.730 | 0.74 |
| ^3B2u | 3 | 0.9902310 | 26.94556 | 217330.576 | 95.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7077746 | 19.25953 | 155338.558 | 96.26 |
| ^1B1g | 2 | 0.7080407 | 19.26677 | 155396.976 | 95.90 |
| ^1B1g | 3 | 0.9679600 | 26.33953 | 212442.654 | 0.13 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6935236 | 18.87174 | 152210.837 | 98.89 |
| ^3B1g | 2 | 0.7077052 | 19.25764 | 155323.326 | 98.77 |
| ^3B1g | 3 | 0.9219622 | 25.08787 | 202347.315 | 0.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4772699 | 12.98718 | 104748.643 | 96.09 |
| ^1B1u | 2 | 0.4995882 | 13.59449 | 109646.929 | 95.76 |
| ^1B1u | 3 | 1.0428049 | 28.37616 | 228869.210 | 20.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4497475 | 12.23825 | 98708.156 | 98.89 |
| ^3B1u | 2 | 0.4686397 | 12.75234 | 102854.527 | 98.80 |
| ^3B1u | 3 | 1.0218806 | 27.80679 | 224276.874 | 35.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4343061 | 11.81807 | 95319.160 | 96.10 |
| ^1B2g | 2 | 0.5867020 | 15.96497 | 128766.203 | 95.69 |
| ^1B2g | 3 | 1.0314135 | 28.06619 | 226369.087 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4192253 | 11.40770 | 92009.319 | 98.81 |
| ^3B2g | 2 | 0.5840016 | 15.89149 | 128173.537 | 98.62 |
| ^3B2g | 3 | 1.0159889 | 27.64646 | 222983.781 | 0.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4343061 | 11.81807 | 95319.160 | 96.10 |
| ^1B3g | 2 | 0.5867020 | 15.96497 | 128766.203 | 95.69 |
| ^1B3g | 3 | 1.0314135 | 28.06619 | 226369.087 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4192253 | 11.40770 | 92009.319 | 98.81 |
| ^3B3g | 2 | 0.5840016 | 15.89149 | 128173.537 | 98.62 |
| ^3B3g | 3 | 1.0159889 | 27.64646 | 222983.781 | 0.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4772636 | 12.98700 | 104747.246 | 96.09 |
| ^1Au | 2 | 0.4822713 | 13.12327 | 105846.308 | 96.23 |
| ^1Au | 3 | 0.9674118 | 26.32461 | 212322.346 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4686474 | 12.75255 | 102856.224 | 98.80 |
| ^3Au | 2 | 0.4838100 | 13.16514 | 106184.010 | 98.72 |
| ^3Au | 3 | 0.9877063 | 26.87686 | 216776.471 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.4922827536
2 ^1Ag -197.4047212216
3 ^1Ag -197.1981100116
1 ^3Ag -197.5273677590
2 ^3Ag -197.5068050348
3 ^3Ag -197.1585304768
1 ^1B3u -197.7602481944
2 ^1B3u -197.2146583229
3 ^1B3u -197.1833489844
1 ^3B3u -197.7731521836
2 ^3B3u -197.2318537254
3 ^3B3u -197.2100933669
1 ^1B2u -197.7602481944
2 ^1B2u -197.2146583229
3 ^1B2u -197.1833489844
1 ^3B2u -197.7731521836
2 ^3B2u -197.2318537254
3 ^3B2u -197.2100933669
1 ^1B1g -197.4925497881
2 ^1B1g -197.4922836161
3 ^1B1g -197.2323643800
1 ^3B1g -197.5068007344
2 ^3B1g -197.4926191882
3 ^3B1g -197.2783621286
1 ^1B1u -197.7230544041
2 ^1B1u -197.7007361671
3 ^1B1u -197.1575194824
1 ^3B1u -197.7505768849
2 ^3B1u -197.7316846282
3 ^3B1u -197.1784437054
1 ^1B2g -197.7660182875
2 ^1B2g -197.6136223479
3 ^1B2g -197.1689108833
1 ^3B2g -197.7810990342
2 ^3B2g -197.6163227332
3 ^3B2g -197.1843354688
1 ^1B3g -197.7660182875
2 ^1B3g -197.6136223479
3 ^1B3g -197.1689108833
1 ^3B3g -197.7810990342
2 ^3B3g -197.6163227332
3 ^3B3g -197.1843354688
1 ^1Au -197.7230607679
2 ^1Au -197.7180530724
3 ^1Au -197.2329125444
1 ^3Au -197.7316768977
2 ^3Au -197.7165143892
3 ^3Au -197.2126180547
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 144955.983 36368.784
Date and time (Linux) : Thu Jan 23 06:10:45 2020
Host name : nazare092.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 40 hours 15 minutes 59 seconds
Total wall time used in DALTON: 10 hours 6 minutes 10 seconds
Date and time (Linux) : Thu Jan 23 06:10:45 2020
Host name : nazare092.cluster
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