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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:02:03 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.15000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.071650 0.000000 1.000000 0.000000
IC 14.071650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35914.69 MHz ( 1.197985 cm-1)
@ Nuclear repulsion energy : 35.217391304348 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.42 seconds
Total CPU time used in HERMIT: 2.61 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.389348 -1.901557 -0.775682
Huckel EHT eigenvalues for symmetry : 2
-0.830088
Huckel EHT eigenvalues for symmetry : 3
-0.830088
Huckel EHT eigenvalues for symmetry : 5
-26.390474 -1.405894 -0.507444
Huckel EHT eigenvalues for symmetry : 6
-0.629912
Huckel EHT eigenvalues for symmetry : 7
-0.629912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:02:04 2020
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -198.540293411 2.84D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998726
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.745987656 6.23D-01 -2.06D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995453
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.758065016 1.34D-01 -1.21D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999087
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.759175826 4.56D-02 -1.11D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997726
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.759272153 7.50D-03 -9.63D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998114
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.759275009 8.87D-04 -2.86D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998061
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.759275063 1.05D-04 -5.41D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998064
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.759275063 1.02D-05 -7.77D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998064
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.759275063 9.18D-07 -7.96D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.759275063481 9.18D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.40749452 -1.89778758 -0.83073105 0.45818365 0.63454245
1.39066385 1.94317180 2.02349668 2.51598866 4.07606770
4.47491901 5.05924523 5.19342003 5.20945106 6.71110399
10.59342031 11.19881465 11.88297289 11.92814956 14.68109613
14.87276799 14.89873630 15.08994223
2 B3u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737
4.31536189 5.12372649 5.58521936 11.22466521 11.62269064
14.32438890 14.74499045 15.09591861 15.79509196 31.13811241
33.84392204
3 B2u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737
4.31536189 5.12372649 5.58521936 11.22466521 11.62269064
14.32438890 14.74499045 15.09591861 15.79509196 31.13811241
33.84392204
4 B1g 1.39066385 4.07606770 5.19342003 11.19881465 11.88297289
14.87276799 15.08994223 31.17651511
5 B1u -26.40707298 -1.43467599 0.26204956 0.57028344 0.94004617
1.79298449 1.99060827 2.40349517 3.80324888 4.86233161
5.17822197 5.35965250 5.47710399 6.76363383 8.31253402
11.44244084 11.93719585 12.90647443 13.28664825 14.41091696
14.93827909 15.63033113
6 B2g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542
5.23585568 5.55739880 6.59658459 12.13201871 13.62807547
14.39667270 15.24886073 15.46173257 16.76400099 31.78156469
34.27311989
7 B3g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542
5.23585568 5.55739880 6.59658459 12.13201871 13.62807547
14.39667270 15.24886073 15.46173257 16.76400099 31.78156469
34.27311989
8 Au 1.79298449 5.17822197 5.47710399 11.93719585 12.90647443
14.93827909 15.63033113 31.42189187
E(LUMO) : 0.26204956 au (symmetry 5)
- E(HOMO) : -0.61722814 au (symmetry 7)
------------------------------------------
gap : 0.87927771 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.610 0.323
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.759275063481
@ Nuclear repulsion: 35.217391304348
@ Electronic energy: -233.976666367829
@ Final gradient norm: 0.000000918244
Date and time (Linux) : Wed Jan 22 20:02:04 2020
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0075 0.0036 0.0869 -0.0173 -0.0000 0.2046
2 F :s 0.0049 0.6283 0.2112 0.0605 -0.0375 -0.0000 1.1640
3 F :s -0.0001 0.0039 -0.0173 -0.8727 0.2244 -0.0000 -2.1113
4 F :s -0.0016 -0.0063 0.0103 0.0604 -0.0155 0.0000 2.1756
5 F :s -0.0019 -0.0552 0.1525 3.0840 -0.4421 0.0000 3.4068
6 F :pz -0.0066 -0.1471 0.6447 -0.1180 -0.1908 0.0000 -0.0497
7 F :pz 0.0033 -0.0107 -0.0037 0.1069 0.5723 -0.0000 -0.5115
8 F :pz 0.0040 0.0211 0.0108 -0.5434 -2.6056 0.0000 2.0668
9 F :pz 0.0015 0.0262 -0.0379 0.2689 1.4298 -0.0000 -0.6171
10 F :dxx -0.0005 0.0010 0.0009 -0.0316 0.0055 -0.0041 -0.0705
11 F :dyy -0.0005 0.0010 0.0009 -0.0316 0.0055 0.0041 -0.0705
12 F :dzz -0.0001 0.0027 -0.0031 -0.0321 0.0094 0.0000 -0.0644
13 F :dxx 0.0011 -0.0023 0.0004 -0.0587 0.0119 -0.0263 -0.1629
14 F :dyy 0.0011 -0.0023 0.0004 -0.0587 0.0119 0.0263 -0.1629
15 F :dzz -0.0007 0.0030 -0.0066 -0.0640 0.0243 -0.0000 -0.1271
16 F :dxx 0.0000 0.0009 -0.0084 -0.5762 0.1604 -0.3357 -1.3174
17 F :dyy 0.0000 0.0009 -0.0084 -0.5762 0.1604 0.3357 -1.3174
18 F :dzz 0.0001 0.0096 -0.0270 -0.5783 0.1478 -0.0000 -0.9386
19 F :fxxz -0.0001 0.0004 -0.0005 0.0029 0.0140 0.0000 -0.0093
20 F :fyyz -0.0001 0.0004 -0.0005 0.0029 0.0140 -0.0000 -0.0093
21 F :fzzz -0.0001 -0.0004 0.0009 0.0033 0.0111 0.0000 -0.0078
22 F :fxxz -0.0002 -0.0010 -0.0032 0.0529 0.2784 0.0063 -0.2349
23 F :fyyz -0.0002 -0.0010 -0.0032 0.0529 0.2784 -0.0063 -0.2349
24 F :fzzz -0.0002 -0.0046 0.0019 0.0573 0.2690 -0.0000 -0.2234
25 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 0.0069 -0.0228
26 F :g500 -0.0003 0.0005 -0.0001 -0.0213 0.0047 -0.0000 -0.0456
27 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 0.0069 -0.0501
28 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 -0.0069 -0.0228
29 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 -0.0069 -0.0501
30 F :g500 0.0000 0.0009 -0.0010 -0.0108 0.0043 0.0000 -0.0288
Orbital 8 9 10 11 12 13
1 F :s -0.1081 0.0304 -0.0000 -0.0533 0.4034 -0.0000
2 F :s -0.6938 0.2429 0.0000 0.1304 0.8964 -0.0000
3 F :s 0.9743 -0.4385 0.0000 1.0664 -5.5439 -0.0000
4 F :s -1.3839 1.3503 -0.0000 -2.1920 9.0971 0.0000
5 F :s -1.1928 -0.1810 0.0000 -0.1417 2.9034 0.0000
6 F :pz -0.3774 -0.5199 -0.0000 -0.6487 -0.1770 0.0000
7 F :pz -1.1695 -1.4953 0.0000 0.4123 0.0227 -0.0000
8 F :pz 5.2013 5.5543 -0.0000 -1.2871 -0.3355 0.0000
9 F :pz -0.9643 -0.2699 -0.0000 0.0914 0.0158 -0.0000
10 F :dxx 0.0320 -0.0120 0.0045 0.0587 -0.1623 0.0735
11 F :dyy 0.0320 -0.0120 -0.0045 0.0587 -0.1623 -0.0735
12 F :dzz 0.0356 -0.0046 -0.0000 -0.0344 -0.1881 0.0000
13 F :dxx 0.0534 -0.0052 -0.0094 0.0751 -0.4095 0.0204
14 F :dyy 0.0534 -0.0052 0.0094 0.0751 -0.4095 -0.0204
15 F :dzz 0.1054 -0.0897 0.0000 0.0976 -0.4235 -0.0000
16 F :dxx 0.3249 0.0712 -0.0711 0.0187 -1.4893 -0.2258
17 F :dyy 0.3249 0.0712 0.0711 0.0187 -1.4893 0.2258
18 F :dzz 0.8089 -0.5508 0.0000 0.4976 -1.4525 -0.0000
19 F :fxxz -0.0251 -0.0236 0.0301 0.0131 0.0072 -0.0023
20 F :fyyz -0.0251 -0.0236 -0.0301 0.0131 0.0072 0.0023
21 F :fzzz -0.0233 -0.0215 0.0000 0.0134 0.0088 0.0000
22 F :fxxz -0.5581 -0.6418 -0.3322 0.1786 0.0138 0.0135
23 F :fyyz -0.5581 -0.6418 0.3322 0.1786 0.0138 -0.0135
24 F :fzzz -0.5494 -0.6622 0.0000 0.3115 0.1131 -0.0000
25 F :g500 0.0145 -0.0106 0.0041 0.0304 -0.0570 0.0474
26 F :g500 0.0290 -0.0211 0.0000 0.0607 -0.1140 -0.0000
27 F :g500 0.0180 0.0025 0.0088 -0.0094 -0.1268 0.0533
28 F :g500 0.0145 -0.0106 -0.0041 0.0304 -0.0570 -0.0474
29 F :g500 0.0180 0.0025 -0.0088 -0.0094 -0.1268 -0.0533
30 F :g500 0.0044 0.0066 -0.0000 -0.0292 -0.0758 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664
2 F :px -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526
3 F :px 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812
4 F :px -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531
5 F :dxz -0.0030 0.0019 0.0093 0.0006 0.0647 -0.0000 0.0304
6 F :dxz -0.0039 -0.0001 0.0673 0.0190 -0.0147 -0.0000 0.0081
7 F :dxz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161
8 F :fxxx -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701
9 F :fxyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701
10 F :fxzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780
11 F :fxxx -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441
12 F :fxyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441
13 F :fxzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243
14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165
15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165
16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193
Orbital 8 9 10 11
1 F :px -0.0119 -0.1004 -0.0000 5.3174
2 F :px 0.0637 -0.0376 0.0000 -2.5285
3 F :px -0.3335 0.8002 0.0000 -5.7788
4 F :px 0.0033 -0.0375 0.0000 -1.0861
5 F :dxz -0.1481 -0.0290 0.0000 -0.0227
6 F :dxz 0.0412 0.6074 -0.0000 0.3213
7 F :dxz 0.4363 -0.0551 -0.0000 -0.0013
8 F :fxxx 0.0007 -0.0317 -0.0025 0.0409
9 F :fxyy 0.0007 -0.0317 0.0075 0.0409
10 F :fxzz 0.0216 0.0483 0.0000 0.0558
11 F :fxxx 0.1359 -0.0954 -0.0054 0.5667
12 F :fxyy 0.1359 -0.0954 0.0162 0.5667
13 F :fxzz -0.1793 -0.1586 -0.0000 0.5410
14 F :g500 -0.0861 0.0916 -0.1428 -0.0441
15 F :g500 -0.0861 0.0916 0.4284 -0.0441
16 F :g500 -0.1140 -0.2609 0.0000 -0.0322
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664
2 F :py -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526
3 F :py 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812
4 F :py -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531
5 F :dyz -0.0030 0.0019 0.0093 0.0006 0.0647 0.0000 0.0304
6 F :dyz -0.0039 -0.0001 0.0673 0.0190 -0.0147 0.0000 0.0081
7 F :dyz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161
8 F :fxxy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701
9 F :fyyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701
10 F :fyzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780
11 F :fxxy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441
12 F :fyyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441
13 F :fyzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243
14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165
15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165
16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193
Orbital 8 9 10 11
1 F :py -0.0119 -0.1004 -0.0000 5.3174
2 F :py 0.0637 -0.0376 0.0000 -2.5285
3 F :py -0.3335 0.8002 0.0000 -5.7788
4 F :py 0.0033 -0.0375 0.0000 -1.0861
5 F :dyz -0.1481 -0.0290 0.0000 -0.0227
6 F :dyz 0.0412 0.6074 -0.0000 0.3213
7 F :dyz 0.4363 -0.0551 -0.0000 -0.0013
8 F :fxxy 0.0007 -0.0317 0.0075 0.0409
9 F :fyyy 0.0007 -0.0317 -0.0025 0.0409
10 F :fyzz 0.0216 0.0483 0.0000 0.0558
11 F :fxxy 0.1359 -0.0954 0.0162 0.5667
12 F :fyyy 0.1359 -0.0954 -0.0054 0.5667
13 F :fyzz -0.1793 -0.1586 -0.0000 0.5410
14 F :g500 -0.0861 0.0916 0.4284 -0.0441
15 F :g500 -0.0861 0.0916 -0.1428 -0.0441
16 F :g500 -0.1140 -0.2609 0.0000 -0.0322
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0081 -0.0091 0.1471 -0.0076 0.0000 -0.1781 -0.0414
2 F :dxy 0.0526 0.0189 0.0407 -0.0913 -0.0000 3.8854 1.0329
3 F :dxy 0.6715 0.1422 -0.4517 -0.0073 -0.0000 0.1065 -0.0013
4 F :fxyz -0.0001 -0.0602 -0.0045 0.0020 0.0000 -0.2109 0.7815
5 F :fxyz -0.0126 0.6643 0.0270 0.0731 0.0000 0.0850 -0.3035
6 F :g500 -0.0137 -0.0083 0.0949 -0.0648 -0.2039 -0.4953 -0.1286
7 F :g500 -0.0137 -0.0083 0.0949 -0.0648 0.2039 -0.4953 -0.1286
8 F :g500 -0.0139 -0.0175 0.1066 0.4551 0.0000 -0.4717 -0.1434
Orbital 8
1 F :dxy -3.7854
2 F :dxy 15.3347
3 F :dxy -0.4279
6 F :g500 -1.6353
7 F :g500 -1.6353
8 F :g500 -1.6440
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0038 0.0025 -0.0307 0.0968 -0.0000 -0.0915
2 F :s 0.0047 0.6999 -0.3019 -0.1210 0.1402 -0.0000 -0.5202
3 F :s -0.0001 0.0076 0.0229 0.1488 -1.3196 -0.0000 0.5298
4 F :s -0.0011 0.0082 0.0395 -0.0380 -1.2186 0.0000 -0.2721
5 F :s -0.0013 0.0247 -1.3697 0.9756 11.6043 0.0000 1.1201
6 F :pz -0.0063 0.1462 0.6010 0.5450 0.0739 -0.0000 -0.7483
7 F :pz 0.0037 -0.0011 0.0701 -0.1894 -0.1046 0.0000 -0.4038
8 F :pz 0.0012 -0.0221 -0.3414 1.0498 0.5068 0.0000 1.8998
9 F :pz 0.0012 -0.0200 1.0901 -1.7532 -3.4573 0.0000 -1.3510
10 F :dxx -0.0005 0.0023 -0.0022 0.0074 -0.0384 -0.0023 0.0218
11 F :dyy -0.0005 0.0023 -0.0022 0.0074 -0.0384 0.0023 0.0218
12 F :dzz -0.0001 0.0003 -0.0018 0.0158 -0.0348 -0.0000 0.0425
13 F :dxx 0.0011 -0.0003 -0.0027 0.0161 -0.0882 -0.0390 0.0510
14 F :dyy 0.0011 -0.0003 -0.0027 0.0161 -0.0882 0.0390 0.0510
15 F :dzz -0.0009 -0.0010 0.0177 -0.0216 -0.1277 -0.0000 -0.0365
16 F :dxx 0.0000 0.0054 0.0424 0.0416 -1.1614 -0.4190 0.1572
17 F :dyy 0.0000 0.0054 0.0424 0.0416 -1.1614 0.4190 0.1572
18 F :dzz 0.0006 -0.0008 -0.0349 0.3552 -0.9622 0.0000 1.3086
19 F :fxxz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 0.0003 -0.0289
20 F :fyyz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 -0.0003 -0.0289
21 F :fzzz -0.0001 0.0003 0.0028 -0.0065 -0.0014 0.0000 -0.0163
22 F :fxxz 0.0001 0.0009 0.0420 -0.1107 -0.0448 -0.0052 -0.2571
23 F :fyyz 0.0001 0.0009 0.0420 -0.1107 -0.0448 0.0052 -0.2571
24 F :fzzz -0.0000 0.0017 0.0578 -0.1597 -0.0837 -0.0000 -0.3974
25 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 0.0089 0.0074
26 F :g500 -0.0003 0.0009 -0.0001 0.0041 -0.0275 -0.0000 0.0147
27 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 0.0078 0.0119
28 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 -0.0089 0.0074
29 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 -0.0078 0.0119
30 F :g500 0.0000 0.0001 -0.0013 0.0069 -0.0100 0.0000 0.0171
Orbital 8 9 10 11 12
1 F :s -0.2151 0.0499 0.0258 0.0000 0.3915
2 F :s -1.2463 0.2475 -0.0046 0.0000 0.8677
3 F :s 2.7971 -1.1903 0.8943 0.0000 -6.6304
4 F :s -1.3628 -0.4932 -1.5717 -0.0000 9.5385
5 F :s -11.7186 -0.3033 -3.9893 0.0000 8.7246
6 F :pz 0.1213 0.2500 -0.2169 0.0000 -0.1669
7 F :pz 0.0955 -4.7636 0.0525 -0.0000 0.1944
8 F :pz -0.3428 19.5040 -1.3864 0.0000 -1.1797
9 F :pz 2.6925 0.1794 1.7266 -0.0000 -1.4953
10 F :dxx 0.0788 -0.0275 -0.0116 -0.0534 -0.1641
11 F :dyy 0.0788 -0.0275 -0.0116 0.0534 -0.1641
12 F :dzz 0.0617 -0.0014 -0.0003 0.0000 -0.1857
13 F :dxx 0.2075 -0.0590 0.0006 -0.0101 -0.4828
14 F :dyy 0.2075 -0.0590 0.0006 0.0101 -0.4828
15 F :dzz 0.2430 -0.1823 0.3411 0.0000 -0.6202
16 F :dxx 2.0870 -0.4931 0.6077 0.1289 -2.2966
17 F :dyy 2.0870 -0.4931 0.6077 -0.1289 -2.2966
18 F :dzz 1.2369 -3.1695 -0.9297 -0.0000 -1.5739
19 F :fxxz 0.0053 -0.0220 0.0688 -0.0216 0.0071
20 F :fyyz 0.0053 -0.0220 0.0688 0.0216 0.0071
21 F :fzzz -0.0002 -0.0274 0.0401 -0.0000 0.0133
22 F :fxxz 0.0380 -1.7085 0.3920 0.2975 0.1514
23 F :fyyz 0.0380 -1.7085 0.3920 -0.2975 0.1514
24 F :fzzz 0.1236 -1.7756 0.7668 -0.0000 0.0267
25 F :g500 0.0279 -0.0179 -0.0000 -0.0347 -0.0614
26 F :g500 0.0559 -0.0358 -0.0001 0.0000 -0.1227
27 F :g500 0.0604 -0.0049 0.0214 -0.0276 -0.1419
28 F :g500 0.0279 -0.0179 -0.0000 0.0347 -0.0614
29 F :g500 0.0604 -0.0049 0.0214 0.0276 -0.1419
30 F :g500 0.0217 0.0136 -0.0112 0.0000 -0.0634
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304
2 F :px -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229
3 F :px -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912
4 F :px 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540
5 F :dxz 0.0002 0.0020 0.0017 0.0093 -0.0000 0.0510 0.1679
6 F :dxz 0.0002 0.0053 0.0593 -0.0977 0.0000 0.0303 -0.0025
7 F :dxz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094
8 F :fxxx 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179
9 F :fxyy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179
10 F :fxzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351
11 F :fxxx 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943
12 F :fxyy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943
13 F :fxzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986
14 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120
15 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120
16 F :g500 0.0002 0.0005 -0.0092 0.0198 -0.0000 0.0260 0.0909
Orbital 8 9 10 11
1 F :px -0.0471 0.0000 1.5642 4.9530
2 F :px -0.6744 -0.0000 -0.6650 -2.2838
3 F :px 2.4283 -0.0000 -1.8867 -5.7101
4 F :px 0.1168 -0.0000 -0.4054 -0.8650
5 F :dxz -0.0122 0.0000 -0.0767 0.0481
6 F :dxz -0.0329 -0.0000 1.6333 -1.2166
7 F :dxz -1.2461 -0.0000 0.3913 -0.1562
8 F :fxxx 0.0143 0.0072 0.0450 0.0279
9 F :fxyy 0.0143 -0.0216 0.0450 0.0279
10 F :fxzz -0.0487 -0.0000 -0.1236 0.0866
11 F :fxxx -0.3808 0.0024 0.1832 0.5582
12 F :fxyy -0.3808 -0.0072 0.1832 0.5582
13 F :fxzz 0.6194 0.0000 0.0077 0.6266
14 F :g500 -0.0030 -0.1457 -0.3485 0.1834
15 F :g500 -0.0030 0.4372 -0.3485 0.1834
16 F :g500 0.0157 0.0000 -0.0057 0.1111
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304
2 F :py -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229
3 F :py -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912
4 F :py 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540
5 F :dyz 0.0002 0.0020 0.0017 0.0093 0.0000 0.0510 0.1679
6 F :dyz 0.0002 0.0053 0.0593 -0.0977 -0.0000 0.0303 -0.0025
7 F :dyz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094
8 F :fxxy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179
9 F :fyyy 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179
10 F :fyzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351
11 F :fxxy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943
12 F :fyyy 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943
13 F :fyzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986
14 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120
15 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120
16 F :g500 0.0002 0.0005 -0.0092 0.0198 0.0000 0.0260 0.0909
Orbital 8 9 10 11
1 F :py -0.0471 0.0000 1.5642 4.9530
2 F :py -0.6744 -0.0000 -0.6650 -2.2838
3 F :py 2.4283 -0.0000 -1.8867 -5.7101
4 F :py 0.1168 -0.0000 -0.4054 -0.8650
5 F :dyz -0.0122 0.0000 -0.0767 0.0481
6 F :dyz -0.0329 -0.0000 1.6333 -1.2166
7 F :dyz -1.2461 -0.0000 0.3913 -0.1562
8 F :fxxy 0.0143 -0.0216 0.0450 0.0279
9 F :fyyy 0.0143 0.0072 0.0450 0.0279
10 F :fyzz -0.0487 0.0000 -0.1236 0.0866
11 F :fxxy -0.3808 -0.0072 0.1832 0.5582
12 F :fyyy -0.3808 0.0024 0.1832 0.5582
13 F :fyzz 0.6194 0.0000 0.0077 0.6266
14 F :g500 -0.0030 0.4372 -0.3485 0.1834
15 F :g500 -0.0030 -0.1457 -0.3485 0.1834
16 F :g500 0.0157 0.0000 -0.0057 0.1111
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0046 0.1069 0.1202 -0.0000 0.0033 -0.2018 0.0249
2 F :dxy 0.0780 0.0201 -0.0053 -0.0000 0.0920 4.0834 -0.3461
3 F :dxy 0.8380 -0.2578 -0.5932 -0.0000 0.0816 0.1376 -0.1299
4 F :fxyz -0.0007 0.0433 -0.0483 0.0000 -0.1491 -0.0558 -0.8263
5 F :fxyz 0.0104 -0.5950 0.6371 -0.0000 -0.0792 0.0223 0.5067
6 F :g500 -0.0177 0.0695 0.0765 -0.2043 -0.0937 -0.5129 0.0675
7 F :g500 -0.0177 0.0695 0.0765 0.2043 -0.0937 -0.5129 0.0675
8 F :g500 -0.0157 0.0551 0.0886 -0.0000 0.4618 -0.5423 -0.0787
Orbital 8
1 F :dxy -3.7932
2 F :dxy 15.3367
3 F :dxy -0.4827
6 F :g500 -1.6343
7 F :g500 -1.6343
8 F :g500 -1.6248
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Wed Jan 22 20:02:04 2020
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.3843660943876728
Iter. 1: Coupled cluster CC2 energy : -199.3843264095519885
Iter. 2: Coupled cluster CC2 energy : -199.3890842570176289
Iter. 3: Coupled cluster CC2 energy : -199.3896725006317752
Iter. 4: Coupled cluster CC2 energy : -199.3895832372834036
Iter. 5: Coupled cluster CC2 energy : -199.3895780019064716
Iter. 6: Coupled cluster CC2 energy : -199.3895843614795638
Iter. 7: Coupled cluster CC2 energy : -199.3895842377719418
Iter. 8: Coupled cluster CC2 energy : -199.3895842271150798
Iter. 9: Coupled cluster CC2 energy : -199.3895842226498871
CC2 energy converged to within 0.10D-07 is -199.389584222650
Final 2-norm of the CC vector function: 7.42314845D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7592750635
Total MP2 energy: -199.3843660944
Total CC2 energy: -199.3895842226
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8758941689 23.8342927570
2 0.9141389459 24.8749860786
3 0.9347267994 25.4352100698
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.513690053758665
@@ 1 2 -198.475445276733950
@@ 1 3 -198.454857423251212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1861 %
Double Excitation Contribution : 3.8139 %
||T1||/||T2|| : 5.0219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.680442 |
| 7 7 | 1 1 | 183 | | 0.680442 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.040762 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.040762 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.053192 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.042323 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.053192 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.042323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7973 %
Double Excitation Contribution : 5.2027 %
||T1||/||T2|| : 4.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.270472 |
| 2 2 | 1 1 | 82 | | -0.219866 |
| 3 3 | 1 1 | 97 | | -0.219866 |
| 6 6 | 1 1 | 168 | | 0.618990 |
| 7 7 | 1 1 | 183 | | 0.618990 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.058526 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.062317 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.046099 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.062317 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.046099 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.045981 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.045981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194728
Printed all double excitations greater than 0.045619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2181 %
Double Excitation Contribution : 3.7819 %
||T1||/||T2|| : 5.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.893193 |
| 2 2 | 1 1 | 82 | | -0.237155 |
| 3 3 | 1 1 | 97 | | -0.237155 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.043163 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.043163 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.039790 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | 56083 | 0.045052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.196182
Printed all double excitations greater than 0.038894
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8286919430 22.5498548526
2 0.8597174755 23.3941025369
3 0.9116782631 24.8080274933
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.560892279652080
@@ 1 2 -198.529866747185594
@@ 1 3 -198.477905959542426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.4759 % / 0.5789 %
||T1||/||T2|| : 9.6852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.227596 |
| 2 2 | 1 1 | 82 | | 0.269593 |
| 3 3 | 1 1 | 97 | | 0.269593 |
| 6 6 | 1 1 | 168 | | 0.616740 |
| 7 7 | 1 1 | 183 | | 0.616740 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024181 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.022085 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.022085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6722 %
Double Excitation Contribution (+/-): 0.4381 % / 0.8897 %
||T1||/||T2|| : 8.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.204598 |
| 3 3 | 1 1 | 97 | | -0.204598 |
| 6 6 | 1 1 | 168 | | 0.669447 |
| 7 7 | 1 1 | 183 | | -0.669447 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.030217 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | 0.023588 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024611 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | -0.023588 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.024611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7817 %
Double Excitation Contribution (+/-): 0.4184 % / 0.7998 %
||T1||/||T2|| : 9.0047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943340 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.030491 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.022946 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.022946 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.024426 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.022123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022075
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3107207479 8.4551416519
2 0.7208127353 19.6143122839
3 0.8641733194 23.5153522184
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.078863474793650
@@ 2 2 -198.668771487343491
@@ 2 3 -198.525410903240413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8005 %
Double Excitation Contribution : 3.1995 %
||T1||/||T2|| : 5.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.928712 |
| 5 6 | 2 1 | 112 | | 0.314720 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.036211 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.074399 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.056873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3009 %
Double Excitation Contribution : 4.6991 %
||T1||/||T2|| : 4.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.295933 |
| 5 6 | 2 1 | 112 | | 0.919731 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.044415 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.067768 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.059910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0495 %
Double Excitation Contribution : 5.9505 %
||T1||/||T2|| : 3.9756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.957971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.053509 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.057632 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.112533 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.081824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048787
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2563316825 6.9751398975
2 0.7065509094 19.2262282595
3 0.8449515212 22.9923004824
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.133252540155638
@@ 2 2 -198.683033313253929
@@ 2 3 -198.544632701440037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0119 %
Double Excitation Contribution (+/-): 0.2742 % / 0.7139 %
||T1||/||T2|| : 10.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.929913 |
| 5 6 | 2 1 | 112 | | 0.343100 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.020652 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032803 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.026607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3649 %
Double Excitation Contribution (+/-): 0.5558 % / 1.0792 %
||T1||/||T2|| : 7.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.322083 |
| 5 6 | 2 1 | 112 | | 0.913332 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.042601 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.033925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7434 %
Double Excitation Contribution (+/-): 0.8259 % / 1.4307 %
||T1||/||T2|| : 6.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.955166 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.038538 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.050239 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.056438 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.041117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.030044
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3107207479 8.4551416519
2 0.7208127353 19.6143122839
3 0.8641733194 23.5153522184
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.078863474793650
@@ 3 2 -198.668771487343491
@@ 3 3 -198.525410903240413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8005 %
Double Excitation Contribution : 3.1995 %
||T1||/||T2|| : 5.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.928712 |
| 5 7 | 2 1 | 120 | | 0.314720 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.036211 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.074399 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.056873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3009 %
Double Excitation Contribution : 4.6991 %
||T1||/||T2|| : 4.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.295933 |
| 5 7 | 2 1 | 120 | | 0.919731 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.044415 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.067768 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.059910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0495 %
Double Excitation Contribution : 5.9505 %
||T1||/||T2|| : 3.9756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.957971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.053509 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.057632 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.112533 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.081824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048787
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2563316825 6.9751398975
2 0.7065509094 19.2262282595
3 0.8449515212 22.9923004824
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.133252540155667
@@ 3 2 -198.683033313253929
@@ 3 3 -198.544632701440037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0119 %
Double Excitation Contribution (+/-): 0.2742 % / 0.7139 %
||T1||/||T2|| : 10.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.929913 |
| 5 7 | 2 1 | 120 | | 0.343100 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032803 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.026607 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.020652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3649 %
Double Excitation Contribution (+/-): 0.5558 % / 1.0792 %
||T1||/||T2|| : 7.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.322083 |
| 5 7 | 2 1 | 120 | | 0.913332 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.042601 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.033925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7434 %
Double Excitation Contribution (+/-): 0.8259 % / 1.4307 %
||T1||/||T2|| : 6.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.955166 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.050239 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.038538 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.056438 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.041117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.030044
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8758943424 23.8342974794
2 0.8760451428 23.8384009662
3 0.9626303631 26.1945046618
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.513689880213093
@@ 4 2 -198.513539079842673
@@ 4 3 -198.426953859575633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8042 %
Double Excitation Contribution : 4.1958 %
||T1||/||T2|| : 4.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.679038 |
| 7 6 | 1 1 | 71 | | 0.679141 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.053091 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.042242 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.053083 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.042235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0221 %
Double Excitation Contribution : 3.9779 %
||T1||/||T2|| : 4.9131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.677843 |
| 7 6 | 1 1 | 71 | | 0.678003 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.052666 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.041968 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.052653 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.041958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195982
Printed all double excitations greater than 0.039889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9642 %
Double Excitation Contribution : 6.0358 %
||T1||/||T2|| : 3.9456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.675039 |
| 3 2 | 1 1 | 25 | | 0.675106 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.081994 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.059411 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.081981 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.059406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193870
Printed all double excitations greater than 0.049136
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8597178222 23.3941119727
2 0.8765493027 23.8521198538
3 0.9562556753 26.0210405835
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.529866400424964
@@ 4 2 -198.513034919985557
@@ 4 3 -198.433328547350783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6722 %
Double Excitation Contribution (+/-): 0.4381 % / 0.8897 %
||T1||/||T2|| : 8.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.204603 |
| 3 2 | 1 1 | 25 | | 0.204604 |
| 6 7 | 1 1 | 86 | | 0.669445 |
| 7 6 | 1 1 | 71 | | 0.669446 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.023589 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.024612 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.023589 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.024612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4700 %
Double Excitation Contribution (+/-): 0.5034 % / 1.0265 %
||T1||/||T2|| : 8.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.686681 |
| 7 6 | 1 1 | 71 | | 0.686688 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.025555 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.026695 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.025555 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.026695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5476 %
Double Excitation Contribution (+/-): 0.9076 % / 1.5448 %
||T1||/||T2|| : 6.3069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.669962 |
| 3 2 | 1 1 | 25 | | 0.670052 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.038796 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.038787 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.042081 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.042071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031320
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6705912743 18.2477168138
2 0.7392404927 20.1157570695
3 0.8199109218 22.3109111110
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.718992948313200
@@ 5 2 -198.650343729982069
@@ 5 3 -198.569673300850411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4392 %
Double Excitation Contribution : 3.5608 %
||T1||/||T2|| : 5.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.419393 |
| 3 7 | 1 1 | 184 | | 0.419393 |
| 5 1 | 1 3 | 57 | | 0.748930 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.053672 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.039870 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.039870 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.047288 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.038077 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.038077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7574 %
Double Excitation Contribution : 4.2426 %
||T1||/||T2|| : 4.7508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.689565 |
| 3 7 | 1 1 | 184 | | -0.689565 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.056311 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.056311 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.044065 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.044065 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.065659 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.065659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3837 %
Double Excitation Contribution : 4.6163 %
||T1||/||T2|| : 4.5456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.529329 |
| 3 7 | 1 1 | 184 | | -0.529329 |
| 5 1 | 1 3 | 57 | | 0.581962 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.060456 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.060456 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.044496 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.044887 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.054544 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.044782 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.044782 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.054544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195329
Printed all double excitations greater than 0.042971
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4979855069 13.5508749582
2 0.7057979413 19.2057389543
3 0.7267699887 19.7764173942
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.891598715788120
@@ 5 2 -198.683786281388024
@@ 5 3 -198.662814233970437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4385 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4049 %
||T1||/||T2|| : 13.3076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.917225 |
| 5 1 | 2 3 | 58 | | 0.377060 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.003899 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007913 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.007431 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.004695 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004475 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006225 |
| 5 1 1 1 | 1 2 3 2 | 57 29 | (-) 5601 | -0.003123 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006225 |
| 5 1 1 1 | 16 2 3 2 | 72 29 | (-) 5616 | -0.003123 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.003088 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003829 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011701 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.006843 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.003176 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.003176 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013614 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004107 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006762 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005567 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007201 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003893 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007201 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003893 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.011100 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005710 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.005872 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003637 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003637 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007164 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003497 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004029 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003235 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.009869 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004939 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008619 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006016 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005672 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007235 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003168 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004643 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003500 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003781 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (+) 11989 | -0.003313 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003474 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003427 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003101 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003427 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003101 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005672 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007235 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003168 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004643 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003500 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003781 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (+) 12004 | -0.003313 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003474 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004154 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005601 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003011 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005241 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004226 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003533 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003000 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004226 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003533 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003000 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003281 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006938 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003284 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003382 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.003240 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004216 |
| 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | -0.003291 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003922 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (-) 33353 | 0.003265 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.003472 |
| 6 6 2 6 | 6 3 1 1 | 90 170 | (-) 33552 | -0.003073 |
| 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003744 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007419 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.010312 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003670 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003382 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.003240 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004216 |
| 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | -0.003291 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003922 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (-) 36308 | 0.003265 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.003472 |
| 5 7 1 7 | 19 3 3 1 | 75 185 | (-) 36507 | -0.003073 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007419 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.010312 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003670 |
| 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003744 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.003424 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003616 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.004171 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005095 |
| 6 1 1 2 | 3 2 3 1 | 33 47 | (+) 45755 | -0.003211 |
| 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | 0.003050 |
| 2 1 5 2 | 15 1 1 1 | 96 46 | (+) 45672 | 0.003642 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005525 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.006873 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.003444 |
| 2 6 5 5 | 15 4 2 2 | 111 99 | (+) 53425 | 0.003459 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.003424 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003616 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.004171 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005095 |
| 7 1 1 3 | 3 2 3 1 | 33 55 | (+) 68239 | -0.003211 |
| 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | 0.003050 |
| 3 1 5 3 | 15 1 1 1 | 96 54 | (+) 68156 | 0.003642 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005525 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.006873 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.003444 |
| 4 7 6 5 | 8 4 1 2 | 119 99 | (+) 74749 | 0.003459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6664 %
Double Excitation Contribution (+/-): 0.5530 % / 0.7805 %
||T1||/||T2|| : 8.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.689914 |
| 3 7 | 1 1 | 184 | | 0.689914 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.027741 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.027741 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.024868 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.024868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5076 %
Double Excitation Contribution (+/-): 0.5179 % / 0.9746 %
||T1||/||T2|| : 8.1243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.697302 |
| 3 7 | 1 1 | 184 | | 0.697302 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.027920 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.027920 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.026738 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.026738 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.026689 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.026689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024433
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5341331015 14.5345010454
2 0.6346128589 17.2686943277
3 0.8178041287 22.2535823545
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.855451121105858
@@ 6 2 -198.754971363765065
@@ 6 3 -198.571780093951105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5036 %
Double Excitation Contribution : 4.4964 %
||T1||/||T2|| : 4.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.922475 |
| 5 2 | 2 1 | 47 | | 0.310225 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.046621 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.073511 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.102815 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.050171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5746 %
Double Excitation Contribution : 4.4254 %
||T1||/||T2|| : 4.6473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.964416 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.061270 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.077267 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.052086 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.042313 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.048346 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.051949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6615 %
Double Excitation Contribution : 4.3385 %
||T1||/||T2|| : 4.6957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.956837 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.059791 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.073814 |
| 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | -0.045883 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.051969 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.044088 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.048036 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.041953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041658
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4899466455 13.3321264136
2 0.6219901072 16.9252117832
3 0.8141861392 22.1551318522
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.899637577130306
@@ 6 2 -198.767594115400755
@@ 6 3 -198.575398083448732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7834 %
Double Excitation Contribution (+/-): 0.2977 % / 0.9189 %
||T1||/||T2|| : 9.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.931394 |
| 5 2 | 2 1 | 47 | | 0.333904 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.033550 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.042157 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.024224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4427 %
Double Excitation Contribution (+/-): 0.5529 % / 1.0045 %
||T1||/||T2|| : 7.9506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.978706 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.030220 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.038498 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.037314 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.027748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.5318 % / 1.0304 %
||T1||/||T2|| : 7.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.967522 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.029666 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.036718 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.037536 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.025692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024997
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5341331015 14.5345010454
2 0.6346128589 17.2686943277
3 0.8178041287 22.2535823545
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.855451121105858
@@ 7 2 -198.754971363765094
@@ 7 3 -198.571780093951105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5036 %
Double Excitation Contribution : 4.4964 %
||T1||/||T2|| : 4.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.922475 |
| 5 3 | 2 1 | 55 | | 0.310225 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.046621 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.073511 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.102815 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.050171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5746 %
Double Excitation Contribution : 4.4254 %
||T1||/||T2|| : 4.6473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.964416 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.061270 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.077267 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.052086 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.048346 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.042313 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.051949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6615 %
Double Excitation Contribution : 4.3385 %
||T1||/||T2|| : 4.6957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.956837 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.059791 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.073814 |
| 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | -0.045883 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.044088 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.051969 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.041953 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.048036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041658
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4899466455 13.3321264136
2 0.6219901072 16.9252117832
3 0.8141861392 22.1551318522
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.899637577130306
@@ 7 2 -198.767594115400755
@@ 7 3 -198.575398083448732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7834 %
Double Excitation Contribution (+/-): 0.2977 % / 0.9189 %
||T1||/||T2|| : 9.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.931394 |
| 5 3 | 2 1 | 55 | | 0.333904 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.033550 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.042157 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.024224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4427 %
Double Excitation Contribution (+/-): 0.5529 % / 1.0045 %
||T1||/||T2|| : 7.9506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.978706 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.030220 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.038498 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.027748 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.037314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.5318 % / 1.0304 %
||T1||/||T2|| : 7.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.967522 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.029666 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.036718 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.025692 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.037536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024997
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7392410202 20.1157714240
2 0.7414764368 20.1766002031
3 1.0992534794 29.9122087728
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.650343202465621
@@ 8 2 -198.648107785897309
@@ 8 3 -198.290330743224757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7574 %
Double Excitation Contribution : 4.2426 %
||T1||/||T2|| : 4.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.689544 |
| 3 6 | 1 1 | 71 | | 0.689586 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.056312 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.056308 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.044069 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8998 %
Double Excitation Contribution : 4.1002 %
||T1||/||T2|| : 4.8362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.689874 |
| 3 6 | 1 1 | 71 | | -0.689843 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.056339 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.056342 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.044083 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0611 %
Double Excitation Contribution : 5.9389 %
||T1||/||T2|| : 3.9797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.684032 |
| 7 2 | 1 1 | 25 | | 0.684078 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.058747 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.058742 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.079890 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.079885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193970
Printed all double excitations greater than 0.048740
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7267716232 19.7764618714
2 0.7418809836 20.1876084822
3 1.0920751085 29.7168753646
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.662812599464559
@@ 8 2 -198.647703239070296
@@ 8 3 -198.297509114109232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5076 %
Double Excitation Contribution (+/-): 0.5179 % / 0.9745 %
||T1||/||T2|| : 8.1244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.697279 |
| 3 6 | 1 1 | 71 | | 0.697324 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.027920 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.027918 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.026689 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.026688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3949 %
Double Excitation Contribution (+/-): 0.5512 % / 1.0539 %
||T1||/||T2|| : 7.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.698802 |
| 3 6 | 1 1 | 71 | | -0.698784 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.028544 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.028545 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.027279 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.027280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6747 %
Double Excitation Contribution (+/-): 0.8417 % / 1.4836 %
||T1||/||T2|| : 6.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.695790 |
| 7 2 | 1 1 | 25 | | 0.695733 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.037510 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.040657 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.037513 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.040661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197661
Printed all double excitations greater than 0.030498
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3895842226498871
Iter. 1: Coupled cluster CCSD energy : -199.3783543445163389
Iter. 2: Coupled cluster CCSD energy : -199.3855080185098814
Iter. 3: Coupled cluster CCSD energy : -199.3866562859882094
Iter. 4: Coupled cluster CCSD energy : -199.3866812296691364
Iter. 5: Coupled cluster CCSD energy : -199.3867041500859898
Iter. 6: Coupled cluster CCSD energy : -199.3866962966730796
Iter. 7: Coupled cluster CCSD energy : -199.3866941288219437
Iter. 8: Coupled cluster CCSD energy : -199.3866938648945677
Iter. 9: Coupled cluster CCSD energy : -199.3866936798586380
Iter. 10: Coupled cluster CCSD energy : -199.3866936689702243
Iter. 11: Coupled cluster CCSD energy : -199.3866936486321606
Iter. 12: Coupled cluster CCSD energy : -199.3866936466002073
CCSD energy converged to within 0.10D-07 is -199.386693646600
Final 2-norm of the CC vector function: 6.07126602D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7592750635
Total RSTAR energy: -199.3895842226
Total CCSD energy: -199.3866936466
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8194695370 22.2989004196
2 0.8291082089 22.5611820241
3 0.8862582767 24.1163144757
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.567224109601426
@@ 1 2 -198.557585437698577
@@ 1 3 -198.500435369932518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5727 %
Double Excitation Contribution : 93.4273 %
||T1||/||T2|| : 0.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.179645 |
| 7 7 | 1 1 | 183 | | -0.179645 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.520807 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.354186 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.520807 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.354186 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.199957 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.199957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.051275
Printed all double excitations greater than 0.193316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2332 %
Double Excitation Contribution : 92.7668 %
||T1||/||T2|| : 0.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.162290 |
| 6 6 | 1 1 | 168 | | -0.136599 |
| 7 7 | 1 1 | 183 | | -0.136599 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.515597 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.347183 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.515597 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.347183 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.206988 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.206988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.053789
Printed all double excitations greater than 0.192631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8500 %
Double Excitation Contribution : 5.1500 %
||T1||/||T2|| : 4.2916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.200876 |
| 3 3 | 1 1 | 97 | | 0.200876 |
| 6 6 | 1 1 | 168 | | -0.657160 |
| 7 7 | 1 1 | 183 | | 0.657160 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.074919 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.074919 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.047961 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.047961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194782
Printed all double excitations greater than 0.045387
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8309186756 22.6104473293
2 0.8657063842 23.5570690322
3 0.9125686269 24.8322555239
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.555774970986789
@@ 1 2 -198.520987262447250
@@ 1 3 -198.474125019722862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0512 %
Double Excitation Contribution (+/-): 0.3895 % / 0.5592 %
||T1||/||T2|| : 10.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.245648 |
| 2 2 | 1 1 | 82 | | 0.303998 |
| 3 3 | 1 1 | 97 | | 0.303998 |
| 6 6 | 1 1 | 168 | | 0.595646 |
| 7 7 | 1 1 | 183 | | 0.595646 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.021728 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.021111 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.021111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8759 %
Double Excitation Contribution (+/-): 0.2922 % / 0.8319 %
||T1||/||T2|| : 9.3785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.256444 |
| 3 3 | 1 1 | 97 | | -0.256444 |
| 6 6 | 1 1 | 168 | | 0.651746 |
| 7 7 | 1 1 | 183 | | -0.651746 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.028384 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.022861 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.022861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8497 %
Double Excitation Contribution (+/-): 0.2971 % / 0.8532 %
||T1||/||T2|| : 9.2702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.937474 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.025341 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.023456 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.024833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021450
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3095909749 8.4243989672
2 0.7320094312 19.9189898774
3 0.8771539085 23.8685720150
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.077102671655240
@@ 2 2 -198.654684215411265
@@ 2 3 -198.509539738117326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0790 %
Double Excitation Contribution : 3.9210 %
||T1||/||T2|| : 4.9501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.922010 |
| 5 6 | 2 1 | 112 | | 0.322570 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.042905 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.094532 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.062797 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.040234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4916 %
Double Excitation Contribution : 4.5084 %
||T1||/||T2|| : 4.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.308792 |
| 5 6 | 2 1 | 112 | | 0.910343 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.052509 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.061838 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.062534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6695 %
Double Excitation Contribution : 6.3305 %
||T1||/||T2|| : 3.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.949023 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.131135 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.088984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193566
Printed all double excitations greater than 0.050321
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2535024854 6.8981535284
2 0.7156192616 19.4729906741
3 0.8566835200 23.3115444082
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.133191161201808
@@ 2 2 -198.671074385048996
@@ 2 3 -198.530010126632817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.2174 % / 0.8793 %
||T1||/||T2|| : 9.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.925802 |
| 5 6 | 2 1 | 112 | | 0.351986 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.024910 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.038191 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.028988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5662 %
Double Excitation Contribution (+/-): 0.3845 % / 1.0493 %
||T1||/||T2|| : 8.2911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.223429 |
| 5 6 | 1 1 | 111 | | -0.333488 |
| 5 6 | 2 1 | 112 | | 0.898773 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.034608 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.034258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8250 %
Double Excitation Contribution (+/-): 0.6227 % / 1.5524 %
||T1||/||T2|| : 6.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.939504 |
| 1 2 | 2 1 | 47 | | -0.197861 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.032933 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.045841 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.067131 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.045737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029496
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3095909749 8.4243989672
2 0.7320094312 19.9189898774
3 0.8771539085 23.8685720150
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.077102671655240
@@ 3 2 -198.654684215411265
@@ 3 3 -198.509539738117326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0790 %
Double Excitation Contribution : 3.9210 %
||T1||/||T2|| : 4.9501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.922010 |
| 5 7 | 2 1 | 120 | | 0.322570 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.042905 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.094532 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.062797 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.040234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4916 %
Double Excitation Contribution : 4.5084 %
||T1||/||T2|| : 4.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.308792 |
| 5 7 | 2 1 | 120 | | 0.910343 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.052509 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.061838 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.062534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6695 %
Double Excitation Contribution : 6.3305 %
||T1||/||T2|| : 3.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.949023 |
+-----------------------------------------------------------------------------+
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.131135 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.088984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193566
Printed all double excitations greater than 0.050321
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2535024854 6.8981535284
2 0.7156192616 19.4729906741
3 0.8566835200 23.3115444082
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.133191161201808
@@ 3 2 -198.671074385048996
@@ 3 3 -198.530010126632789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.2174 % / 0.8793 %
||T1||/||T2|| : 9.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.925802 |
| 5 7 | 2 1 | 120 | | 0.351986 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.038191 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.028988 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.024910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5662 %
Double Excitation Contribution (+/-): 0.3845 % / 1.0493 %
||T1||/||T2|| : 8.2911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.223429 |
| 5 7 | 1 1 | 119 | | -0.333488 |
| 5 7 | 2 1 | 120 | | 0.898773 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.034608 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.034258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8250 %
Double Excitation Contribution (+/-): 0.6227 % / 1.5524 %
||T1||/||T2|| : 6.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.939504 |
| 1 3 | 2 1 | 55 | | -0.197861 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.045841 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.032933 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.067131 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.045737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029496
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8194695461 22.2989006677
2 0.8844225983 24.0663631260
3 0.8862582753 24.1163144373
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.567224100485646
@@ 4 2 -198.502271048310348
@@ 4 3 -198.500435371343087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0431 %
Double Excitation Contribution : 95.9569 %
||T1||/||T2|| : 0.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.140898 |
| 7 6 | 1 1 | 71 | | -0.140898 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.816960 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.277795 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.277795 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.313661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.040215
Printed all double excitations greater than 0.195915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3690 %
Double Excitation Contribution : 3.6310 %
||T1||/||T2|| : 5.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.663945 |
| 7 6 | 1 1 | 71 | | 0.663945 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.048346 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.038204 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.048346 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.038204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.196335
Printed all double excitations greater than 0.038110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2428 %
Double Excitation Contribution : 6.7572 %
||T1||/||T2|| : 3.7147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.199160 |
| 3 2 | 1 1 | 25 | | 0.199160 |
| 6 7 | 1 1 | 86 | | 0.651570 |
| 7 6 | 1 1 | 71 | | 0.651570 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.148564 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.067385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193125
Printed all double excitations greater than 0.051989
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7976295472 21.7046040669
2 0.8657081000 23.5571157216
3 0.8861407246 24.1131157208
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.589064099370120
@@ 4 2 -198.520985546644027
@@ 4 3 -198.500552922015117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4627 %
Double Excitation Contribution (+/-): 0.3022 % / 90.2351 %
||T1||/||T2|| : 0.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.214783 |
| 7 6 | 1 1 | 71 | | -0.214783 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.808006 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.272977 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.272977 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.262445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.061523
Printed all double excitations greater than 0.190302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8759 %
Double Excitation Contribution (+/-): 0.2923 % / 0.8318 %
||T1||/||T2|| : 9.3787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.256449 |
| 3 2 | 1 1 | 25 | | 0.256449 |
| 6 7 | 1 1 | 86 | | 0.651743 |
| 7 6 | 1 1 | 71 | | 0.651743 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.022854 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.022854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3077 %
Double Excitation Contribution (+/-): 0.3183 % / 1.3740 %
||T1||/||T2|| : 7.6218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.209588 |
| 3 2 | 1 1 | 25 | | 0.209588 |
| 6 7 | 1 1 | 86 | | -0.667178 |
| 7 6 | 1 1 | 71 | | 0.667178 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.058624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026018
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6729870836 18.3129100996
2 0.7482517651 20.3609662648
3 0.8335838343 22.6829699857
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.713706563019798
@@ 5 2 -198.638441881541837
@@ 5 3 -198.553109812322276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0394 %
Double Excitation Contribution : 3.9606 %
||T1||/||T2|| : 4.9243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.393725 |
| 3 7 | 1 1 | 184 | | 0.393725 |
| 5 1 | 1 3 | 57 | | 0.770288 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.069994 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.054001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195999
Printed all double excitations greater than 0.039803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9831 %
Double Excitation Contribution : 4.0169 %
||T1||/||T2|| : 4.8882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.689140 |
| 3 7 | 1 1 | 184 | | -0.689140 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.054598 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.054598 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.041892 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.041892 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059049 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.059049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195942
Printed all double excitations greater than 0.040084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4721 %
Double Excitation Contribution : 4.5279 %
||T1||/||T2|| : 4.5919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.551121 |
| 3 7 | 1 1 | 184 | | -0.551121 |
| 5 1 | 1 3 | 57 | | 0.537472 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.057879 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.057879 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.054086 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.046346 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.047779 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.047779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042558
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4871934044 13.2572069112
2 0.7109194744 19.3451029614
3 0.7341351988 19.9768349579
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.899500242218352
@@ 5 2 -198.675774172159208
@@ 5 3 -198.652558447751630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3506 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5102 %
||T1||/||T2|| : 12.3689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.913673 |
| 5 1 | 2 3 | 58 | | 0.383399 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006328 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008655 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009047 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.004730 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004454 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006434 |
| 5 1 1 1 | 1 2 3 2 | 57 29 | (-) 5601 | -0.003311 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006434 |
| 5 1 1 1 | 16 2 3 2 | 72 29 | (-) 5616 | -0.003311 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004072 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.003932 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005009 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.003843 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011044 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005566 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004723 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004723 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012143 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004046 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006574 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004752 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006903 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004004 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006903 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004004 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012940 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007105 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007842 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004241 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003707 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003707 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.008719 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004814 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004740 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003452 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008102 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004045 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008479 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006856 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003399 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005633 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007401 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003230 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004983 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003418 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003963 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003567 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003657 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003598 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003657 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003598 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003399 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005633 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007401 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003230 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004983 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003418 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003963 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003567 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003756 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005228 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003258 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007644 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003983 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003865 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003293 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003983 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003865 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003293 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003264 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007205 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003332 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003488 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004061 |
| 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | -0.003261 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003627 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.003290 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003423 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007547 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003283 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011456 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.004839 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003488 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004061 |
| 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | -0.003261 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003627 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.003290 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007547 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003283 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011456 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.004839 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003423 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006776 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003762 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004425 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003386 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.007669 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003516 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004608 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004322 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004442 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004905 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004923 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007189 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004052 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003546 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006776 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003762 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004425 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003386 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.007669 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003516 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004608 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004322 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004442 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004905 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004923 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007189 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004052 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.003223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7853 %
Double Excitation Contribution (+/-): 0.4169 % / 0.7977 %
||T1||/||T2|| : 9.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.687555 |
| 3 7 | 1 1 | 184 | | 0.687555 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.027875 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.027875 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.022215 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.022215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6445 %
Double Excitation Contribution (+/-): 0.3670 % / 0.9885 %
||T1||/||T2|| : 8.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.696161 |
| 3 7 | 1 1 | 184 | | 0.696161 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.027675 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.027675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023285
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5239890089 14.2584662425
2 0.6446512396 17.5418525615
3 0.8270852873 22.5061355260
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.862704637719133
@@ 6 2 -198.742042407025934
@@ 6 3 -198.559608359341468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4910 %
Double Excitation Contribution : 7.5090 %
||T1||/||T2|| : 3.5096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.903484 |
| 5 2 | 2 1 | 47 | | 0.319386 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.061323 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.094047 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.162590 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.069260 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.064285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192344
Printed all double excitations greater than 0.054805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7594 %
Double Excitation Contribution : 4.2406 %
||T1||/||T2|| : 4.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.963548 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.058131 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.074743 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.044661 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.046076 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.053850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.041186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7983 %
Double Excitation Contribution : 4.2017 %
||T1||/||T2|| : 4.7749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.952741 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.055271 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.068457 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.052358 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.045342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.040996
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4848659232 13.1938729272
2 0.6305480944 17.1580864596
3 0.8213881700 22.3511090797
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.901827723375817
@@ 6 2 -198.756145552200621
@@ 6 3 -198.565305476588435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4393 %
Double Excitation Contribution (+/-): 0.2144 % / 1.3463 %
||T1||/||T2|| : 7.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.925374 |
| 5 2 | 2 1 | 47 | | 0.344580 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.041964 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.060448 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.029101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6436 %
Double Excitation Contribution (+/-): 0.3934 % / 0.9630 %
||T1||/||T2|| : 8.5278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.976390 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.028885 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.037992 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.032211 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.024833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution (+/-): 0.3766 % / 1.0597 %
||T1||/||T2|| : 8.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.962017 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.027378 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.034370 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.031755 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.024628 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.024705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023969
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5239890089 14.2584662425
2 0.6446512396 17.5418525615
3 0.8270852873 22.5061355260
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.862704637719133
@@ 7 2 -198.742042407025934
@@ 7 3 -198.559608359341439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4910 %
Double Excitation Contribution : 7.5090 %
||T1||/||T2|| : 3.5096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.903484 |
| 5 3 | 2 1 | 55 | | 0.319386 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.061323 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.094047 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.162590 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.069260 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.064285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192344
Printed all double excitations greater than 0.054805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7594 %
Double Excitation Contribution : 4.2406 %
||T1||/||T2|| : 4.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.963548 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.058131 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.074743 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.044661 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.046076 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.053850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.041186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7983 %
Double Excitation Contribution : 4.2017 %
||T1||/||T2|| : 4.7749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.952741 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.055271 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.068457 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.052358 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.045342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.040996
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4848659232 13.1938729272
2 0.6305480944 17.1580864596
3 0.8213881700 22.3511090797
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.901827723375789
@@ 7 2 -198.756145552200621
@@ 7 3 -198.565305476588435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4393 %
Double Excitation Contribution (+/-): 0.2144 % / 1.3463 %
||T1||/||T2|| : 7.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.925374 |
| 5 3 | 2 1 | 55 | | 0.344580 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.041964 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.060448 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.029101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6436 %
Double Excitation Contribution (+/-): 0.3934 % / 0.9630 %
||T1||/||T2|| : 8.5278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.976390 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.028885 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.037992 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.032211 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.024833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution (+/-): 0.3766 % / 1.0597 %
||T1||/||T2|| : 8.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.962017 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.027378 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.034370 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.031755 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.024628 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.024705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023969
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7482516403 20.3609628708
2 0.7501297451 20.4120687008
3 0.9205594613 25.0496971890
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.638442006269997
@@ 8 2 -198.636563901517547
@@ 8 3 -198.466134185321863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9831 %
Double Excitation Contribution : 4.0169 %
||T1||/||T2|| : 4.8882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.689141 |
| 3 6 | 1 1 | 71 | | 0.689141 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.054598 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.054598 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.041891 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.041891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195942
Printed all double excitations greater than 0.040085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8406 %
Double Excitation Contribution : 4.1594 %
||T1||/||T2|| : 4.8002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.688468 |
| 3 6 | 1 1 | 71 | | -0.688468 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.054814 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.054814 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.041828 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.041828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195796
Printed all double excitations greater than 0.040789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8652 %
Double Excitation Contribution : 99.1348 %
||T1||/||T2|| : 0.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.045817 |
| 3 6 | 1 1 | 71 | | -0.045817 |
| 6 3 | 1 1 | 40 | | 0.045667 |
| 7 2 | 1 1 | 25 | | -0.045667 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.634054 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | -0.207005 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | -0.208008 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.634054 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | 0.208008 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | 0.207005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.018603
Printed all double excitations greater than 0.199133
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7341354126 19.9768407747
2 0.7507094005 20.4278419280
3 0.9240661351 25.1451186366
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.652558233988401
@@ 8 2 -198.635984246063714
@@ 8 3 -198.462627511538528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6445 %
Double Excitation Contribution (+/-): 0.3670 % / 0.9885 %
||T1||/||T2|| : 8.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.696161 |
| 3 6 | 1 1 | 71 | | 0.696161 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.027673 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.027673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6202 %
Double Excitation Contribution (+/-): 0.3881 % / 0.9917 %
||T1||/||T2|| : 8.4543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.698212 |
| 3 6 | 1 1 | 71 | | -0.698212 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.027752 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.027752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2136 %
Double Excitation Contribution (+/-): 0.2692 % / 96.5172 %
||T1||/||T2|| : 0.1822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.075375 |
| 3 6 | 1 1 | 71 | | 0.075375 |
| 6 3 | 1 1 | 40 | | 0.098721 |
| 7 2 | 1 1 | 25 | | 0.098721 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.626146 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.203264 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.204571 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.626146 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.204571 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.203264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.035853
Printed all double excitations greater than 0.196760
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3866936466002073
Iter. 1: Coupled cluster CC3 energy : -199.4047965889108980
Iter. 2: Coupled cluster CC3 energy : -199.4040248174040357
Iter. 3: Coupled cluster CC3 energy : -199.4045602926896947
Iter. 4: Coupled cluster CC3 energy : -199.4046080971533854
Iter. 5: Coupled cluster CC3 energy : -199.4045914026266928
Iter. 6: Coupled cluster CC3 energy : -199.4045912718088971
Iter. 7: Coupled cluster CC3 energy : -199.4045922344784287
Iter. 8: Coupled cluster CC3 energy : -199.4045914488698941
Iter. 9: Coupled cluster CC3 energy : -199.4045915703328831
Iter. 10: Coupled cluster CC3 energy : -199.4045915322475651
Iter. 11: Coupled cluster CC3 energy : -199.4045915487008074
Iter. 12: Coupled cluster CC3 energy : -199.4045915495246959
CC3 energy converged to within 0.10D-07 is -199.404591549525
Final 2-norm of the CC vector function: 6.87463853D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7592750635
Total RSTAR energy: -199.3866936466
Total CC3 energy: -199.4045915495
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.886258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6361394389 17.3102346842
2 0.6559366288 17.8489436246
3 0.8849829495 24.0816110570
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.768452110582871
@@ 1 2 -198.748654920691450
@@ 1 3 -198.519608600065482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5283 %
Double Excitation Contribution : 99.4717 %
||T1||/||T2|| : 0.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.047742 |
| 7 7 | 1 1 | 183 | | -0.047742 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.551809 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.373012 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.551809 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.373012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.014536
Printed all double excitations greater than 0.199471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5933 %
Double Excitation Contribution : 98.4067 %
||T1||/||T2|| : 0.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.096960 |
| 5 5 | 2 2 | 141 | | 0.031049 |
| 6 6 | 1 1 | 168 | | -0.046859 |
| 7 7 | 1 1 | 183 | | -0.046859 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.539135 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.364978 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.539135 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.364978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.025245
Printed all double excitations greater than 0.198400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2889 %
Double Excitation Contribution : 4.7111 %
||T1||/||T2|| : 4.4974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.661927 |
| 7 7 | 1 1 | 183 | | 0.661927 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.051406 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.051406 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.044555 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044555 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.057246 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.043812 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.057246 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.043812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043410
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= 0.884983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636179 17.311310
2 0.655972 17.849914
3 0.884980 24.081542
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.519611148207929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5284 %
Double Excitation Contribution : 99.4716 %
||T1||/||T2|| : 0.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.047752 |
| 7 7 | 1 1 | 183 | | -0.047752 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.551808 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.373011 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.551808 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.373011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.014539
Printed all double excitations greater than 0.199471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5933 %
Double Excitation Contribution : 98.4067 %
||T1||/||T2|| : 0.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.096960 |
| 5 5 | 2 2 | 141 | | 0.031049 |
| 6 6 | 1 1 | 168 | | -0.046859 |
| 7 7 | 1 1 | 183 | | -0.046859 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.539135 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.364978 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.539135 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.364978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.025245
Printed all double excitations greater than 0.198400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2889 %
Double Excitation Contribution : 4.7111 %
||T1||/||T2|| : 4.4974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.661927 |
| 7 7 | 1 1 | 183 | | 0.661927 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.051406 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.051406 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.044555 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044555 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.057246 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.043812 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.057246 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.043812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043410
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= 0.655972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643401 17.507820
2 0.662548 18.028844
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= 0.662548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643203 17.502446
2 0.662369 18.023984
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= 0.662369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643208 17.502581
2 0.662374 18.024107
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.742217774708649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5652 %
Double Excitation Contribution : 99.4348 %
||T1||/||T2|| : 0.0754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.049540 |
| 7 7 | 1 1 | 183 | | -0.049540 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.549637 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.373978 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.549637 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.373978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.015036
Printed all double excitations greater than 0.199434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6466 %
Double Excitation Contribution : 98.3534 %
||T1||/||T2|| : 0.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.097835 |
| 5 5 | 2 2 | 141 | | 0.031370 |
| 6 6 | 1 1 | 168 | | -0.048427 |
| 7 7 | 1 1 | 183 | | -0.048427 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.537283 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.365787 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.537283 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.365787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.025664
Printed all double excitations greater than 0.198347
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643779 17.518129
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643764 17.517698
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.760827981472062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5676 %
Double Excitation Contribution : 99.4324 %
||T1||/||T2|| : 0.0756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.049657 |
| 7 7 | 1 1 | 183 | | -0.049657 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.549474 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.374046 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.549474 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.374046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.015068
Printed all double excitations greater than 0.199432
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.912569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8328958015 22.6642476607
2 0.8668589230 23.5884312105
3 0.9105199894 24.7765092630
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.571695748054196
@@ 1 2 -198.537732626490282
@@ 1 3 -198.494071560102299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7827 %
Double Excitation Contribution (+/-): 0.5155 % / 0.7018 %
||T1||/||T2|| : 9.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.252161 |
| 2 2 | 1 1 | 82 | | 0.304180 |
| 3 3 | 1 1 | 97 | | 0.304180 |
| 6 6 | 1 1 | 168 | | 0.592972 |
| 7 7 | 1 1 | 183 | | 0.592972 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026955 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024469 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5426 %
Double Excitation Contribution (+/-): 0.3782 % / 1.0791 %
||T1||/||T2|| : 8.2230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.256198 |
| 3 3 | 1 1 | 97 | | -0.256198 |
| 6 6 | 1 1 | 168 | | 0.650496 |
| 7 7 | 1 1 | 183 | | -0.650496 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.035044 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026804 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.026804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4961 %
Double Excitation Contribution (+/-): 0.3887 % / 1.1152 %
||T1||/||T2|| : 8.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.934369 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.025025 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.025025 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029136 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.025870 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.025870 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.028030 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.028196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024527
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832890 22.664090
2 0.866852 23.588248
3 0.910516 24.776405
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.494075405936258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7826 %
Double Excitation Contribution (+/-): 0.5155 % / 0.7018 %
||T1||/||T2|| : 9.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.252154 |
| 2 2 | 1 1 | 82 | | 0.304180 |
| 3 3 | 1 1 | 97 | | 0.304180 |
| 6 6 | 1 1 | 168 | | 0.592973 |
| 7 7 | 1 1 | 183 | | 0.592973 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026955 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024469 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5426 %
Double Excitation Contribution (+/-): 0.3782 % / 1.0791 %
||T1||/||T2|| : 8.2230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.256198 |
| 3 3 | 1 1 | 97 | | -0.256198 |
| 6 6 | 1 1 | 168 | | 0.650496 |
| 7 7 | 1 1 | 183 | | -0.650496 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.035044 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026804 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.026804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4961 %
Double Excitation Contribution (+/-): 0.3887 % / 1.1152 %
||T1||/||T2|| : 8.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.934371 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.025025 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.025025 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029136 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.025870 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.025870 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.028030 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.028196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024527
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= 0.866852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832836 22.662627
2 0.866805 23.586955
Converged root to diff. 0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.537786891430329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7861 %
Double Excitation Contribution (+/-): 0.5136 % / 0.7004 %
||T1||/||T2|| : 9.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.252129 |
| 2 2 | 1 1 | 82 | | 0.304151 |
| 3 3 | 1 1 | 97 | | 0.304151 |
| 6 6 | 1 1 | 168 | | 0.593009 |
| 7 7 | 1 1 | 183 | | 0.593009 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026870 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024434 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5471 %
Double Excitation Contribution (+/-): 0.3771 % / 1.0758 %
||T1||/||T2|| : 8.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.256142 |
| 3 3 | 1 1 | 97 | | -0.256142 |
| 6 6 | 1 1 | 168 | | 0.650536 |
| 7 7 | 1 1 | 183 | | -0.650536 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.034943 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026762 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.026762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024107
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832796 22.661540
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.571795250391489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7883 %
Double Excitation Contribution (+/-): 0.5124 % / 0.6993 %
||T1||/||T2|| : 9.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.252110 |
| 2 2 | 1 1 | 82 | | 0.304125 |
| 3 3 | 1 1 | 97 | | 0.304125 |
| 6 6 | 1 1 | 168 | | 0.593039 |
| 7 7 | 1 1 | 183 | | 0.593039 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026822 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024411 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022016
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.877154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3076472404 8.3715072600
2 0.7302255374 19.8704476581
3 0.8719855754 23.7279345164
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.096944309110341
@@ 2 2 -198.674366012125063
@@ 2 3 -198.532605974174430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1048 %
Double Excitation Contribution : 4.8952 %
||T1||/||T2|| : 4.4077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.916464 |
| 5 6 | 2 1 | 112 | | 0.323412 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.045547 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.113086 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072887 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7379 %
Double Excitation Contribution : 6.2621 %
||T1||/||T2|| : 3.8690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.310659 |
| 5 6 | 2 1 | 112 | | 0.900912 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.070090 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.056598 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.073746 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071440 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.050395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193637
Printed all double excitations greater than 0.050049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3560 %
Double Excitation Contribution : 9.6440 %
||T1||/||T2|| : 3.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.935496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.062204 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.178375 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.111389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190112
Printed all double excitations greater than 0.062110
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.871986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307652 8.371646
2 0.730224 19.870419
3 0.871986 23.727940
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.532605759969812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1049 %
Double Excitation Contribution : 4.8951 %
||T1||/||T2|| : 4.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.916468 |
| 5 6 | 2 1 | 112 | | 0.323402 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.045546 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.113084 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072886 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7407 %
Double Excitation Contribution : 6.2593 %
||T1||/||T2|| : 3.8699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.310644 |
| 5 6 | 2 1 | 112 | | 0.900933 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.070067 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.056573 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.073733 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071431 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.050378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193640
Printed all double excitations greater than 0.050037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3606 %
Double Excitation Contribution : 9.6394 %
||T1||/||T2|| : 3.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.935520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.062179 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.178330 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.111370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190116
Printed all double excitations greater than 0.062095
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= 0.730224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307833 8.376568
2 0.730164 19.868782
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.674427228047904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1328 %
Double Excitation Contribution : 4.8672 %
||T1||/||T2|| : 4.4211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.916706 |
| 5 6 | 2 1 | 112 | | 0.323163 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.045499 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.112598 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072648 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8235 %
Double Excitation Contribution : 6.1765 %
||T1||/||T2|| : 3.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.310239 |
| 5 6 | 2 1 | 112 | | 0.901548 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.069186 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.055731 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.073371 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071200 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.049818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193725
Printed all double excitations greater than 0.049705
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308335 8.390211
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308334 8.390199
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.096257386942767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2039 %
Double Excitation Contribution : 4.7961 %
||T1||/||T2|| : 4.4554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.917303 |
| 5 6 | 2 1 | 112 | | 0.322576 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.045380 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.111338 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072024 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.047699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043800
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.856684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2524627797 6.8698616980
2 0.7144317832 19.4406777456
3 0.8522408127 23.1906521928
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.152128769793563
@@ 2 2 -198.690159766284040
@@ 2 3 -198.552350736861257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6472 %
Double Excitation Contribution (+/-): 0.2551 % / 1.0977 %
||T1||/||T2|| : 8.5392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.923520 |
| 5 6 | 2 1 | 112 | | 0.354364 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029058 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.045799 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9786 %
Double Excitation Contribution (+/-): 0.5459 % / 1.4755 %
||T1||/||T2|| : 6.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.219259 |
| 5 6 | 1 1 | 111 | | -0.338261 |
| 5 6 | 2 1 | 112 | | 0.894653 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.029137 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.040927 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.040971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6233 %
Double Excitation Contribution (+/-): 0.9486 % / 2.4281 %
||T1||/||T2|| : 5.3493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.939342 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.039837 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.060697 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.091994 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.057638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036751
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252462 6.869842
2 0.714415 19.440235
3 0.852239 23.190601
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.552352626433674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6472 %
Double Excitation Contribution (+/-): 0.2551 % / 1.0977 %
||T1||/||T2|| : 8.5392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.923524 |
| 5 6 | 2 1 | 112 | | 0.354352 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029058 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.045799 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9788 %
Double Excitation Contribution (+/-): 0.5458 % / 1.4754 %
||T1||/||T2|| : 6.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.219257 |
| 5 6 | 1 1 | 111 | | -0.338239 |
| 5 6 | 2 1 | 112 | | 0.894663 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.029135 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.040924 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.040969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6248 %
Double Excitation Contribution (+/-): 0.9482 % / 2.4271 %
||T1||/||T2|| : 5.3505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.939349 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.039833 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.060686 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.091974 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.057631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036744
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= 0.714415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252626 6.874290
2 0.714351 19.438470
Converged root to diff. 0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.690240905627832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6548 %
Double Excitation Contribution (+/-): 0.2539 % / 1.0913 %
||T1||/||T2|| : 8.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.923667 |
| 5 6 | 2 1 | 112 | | 0.354094 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.028905 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.045602 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0062 %
Double Excitation Contribution (+/-): 0.5380 % / 1.4558 %
||T1||/||T2|| : 7.0111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.219083 |
| 5 6 | 1 1 | 111 | | -0.337782 |
| 5 6 | 2 1 | 112 | | 0.895042 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.028712 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.040677 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.040755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028240
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253134 6.888114
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253134 6.888115
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.151457976401900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6769 %
Double Excitation Contribution (+/-): 0.2508 % / 1.0723 %
||T1||/||T2|| : 8.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.924066 |
| 5 6 | 2 1 | 112 | | 0.353377 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.028477 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.044984 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023005
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.877154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3076472404 8.3715072600
2 0.7302255374 19.8704476581
3 0.8719855754 23.7279345164
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.096944309110370
@@ 3 2 -198.674366012125091
@@ 3 3 -198.532605974174430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1048 %
Double Excitation Contribution : 4.8952 %
||T1||/||T2|| : 4.4077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.916464 |
| 5 7 | 2 1 | 120 | | 0.323412 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.045547 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.113086 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072887 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7379 %
Double Excitation Contribution : 6.2621 %
||T1||/||T2|| : 3.8690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.310659 |
| 5 7 | 2 1 | 120 | | 0.900912 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.056598 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.070090 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.073746 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071440 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.050395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193637
Printed all double excitations greater than 0.050049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3560 %
Double Excitation Contribution : 9.6440 %
||T1||/||T2|| : 3.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.935496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.062204 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.178375 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.111389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190112
Printed all double excitations greater than 0.062110
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.871986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307652 8.371646
2 0.730224 19.870419
3 0.871986 23.727940
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.532605759969812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1049 %
Double Excitation Contribution : 4.8951 %
||T1||/||T2|| : 4.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.916468 |
| 5 7 | 2 1 | 120 | | 0.323402 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.045546 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.113084 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072886 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7407 %
Double Excitation Contribution : 6.2593 %
||T1||/||T2|| : 3.8699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.310644 |
| 5 7 | 2 1 | 120 | | 0.900933 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.056573 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.070067 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.073733 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071431 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.050378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193640
Printed all double excitations greater than 0.050037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3606 %
Double Excitation Contribution : 9.6394 %
||T1||/||T2|| : 3.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.935520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.062179 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.178330 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.111370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190116
Printed all double excitations greater than 0.062095
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= 0.730224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307833 8.376568
2 0.730164 19.868782
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.674427228047904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1328 %
Double Excitation Contribution : 4.8672 %
||T1||/||T2|| : 4.4211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.916706 |
| 5 7 | 2 1 | 120 | | 0.323163 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.045499 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.112598 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072648 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8235 %
Double Excitation Contribution : 6.1765 %
||T1||/||T2|| : 3.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.310239 |
| 5 7 | 2 1 | 120 | | 0.901548 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.055731 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.069186 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.073371 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071200 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.049818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193725
Printed all double excitations greater than 0.049705
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308335 8.390211
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308334 8.390199
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.096257386942796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2039 %
Double Excitation Contribution : 4.7961 %
||T1||/||T2|| : 4.4554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.917303 |
| 5 7 | 2 1 | 120 | | 0.322576 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.045380 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.111338 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072024 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.047699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043800
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.856684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2524627797 6.8698616980
2 0.7144317832 19.4406777456
3 0.8522408127 23.1906521928
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.152128769793563
@@ 3 2 -198.690159766284040
@@ 3 3 -198.552350736861285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6472 %
Double Excitation Contribution (+/-): 0.2551 % / 1.0977 %
||T1||/||T2|| : 8.5392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.923520 |
| 5 7 | 2 1 | 120 | | 0.354364 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.045799 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033444 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9786 %
Double Excitation Contribution (+/-): 0.5459 % / 1.4755 %
||T1||/||T2|| : 6.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.219259 |
| 5 7 | 1 1 | 119 | | -0.338261 |
| 5 7 | 2 1 | 120 | | 0.894653 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.029137 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.040927 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.040971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6233 %
Double Excitation Contribution (+/-): 0.9486 % / 2.4281 %
||T1||/||T2|| : 5.3493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.939342 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.060697 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.039837 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.091994 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.057638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036751
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252462 6.869842
2 0.714415 19.440235
3 0.852239 23.190601
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.552352626433702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6472 %
Double Excitation Contribution (+/-): 0.2551 % / 1.0977 %
||T1||/||T2|| : 8.5392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.923524 |
| 5 7 | 2 1 | 120 | | 0.354352 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.045799 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033444 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9788 %
Double Excitation Contribution (+/-): 0.5458 % / 1.4754 %
||T1||/||T2|| : 6.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.219257 |
| 5 7 | 1 1 | 119 | | -0.338239 |
| 5 7 | 2 1 | 120 | | 0.894663 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.029135 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.040924 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.040969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6248 %
Double Excitation Contribution (+/-): 0.9482 % / 2.4271 %
||T1||/||T2|| : 5.3505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.939349 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.060686 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.039833 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.091974 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.057631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036744
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= 0.714415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252626 6.874290
2 0.714351 19.438470
Converged root to diff. 0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.690240905627832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6548 %
Double Excitation Contribution (+/-): 0.2539 % / 1.0913 %
||T1||/||T2|| : 8.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.923667 |
| 5 7 | 2 1 | 120 | | 0.354094 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.045602 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033343 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.028905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0062 %
Double Excitation Contribution (+/-): 0.5380 % / 1.4558 %
||T1||/||T2|| : 7.0111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.219083 |
| 5 7 | 1 1 | 119 | | -0.337782 |
| 5 7 | 2 1 | 120 | | 0.895042 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.028712 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.040677 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.040755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028240
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253134 6.888114
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253134 6.888115
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.151457976401900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6769 %
Double Excitation Contribution (+/-): 0.2508 % / 1.0723 %
||T1||/||T2|| : 8.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.924066 |
| 5 7 | 2 1 | 120 | | 0.353377 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.044984 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033034 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.028477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023005
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.886258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6361398571 17.3102460640
2 0.8849827215 24.0816048527
3 0.8851679590 24.0866454225
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.768451692379784
@@ 4 2 -198.519608828068129
@@ 4 3 -198.519423590531687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3168 %
Double Excitation Contribution : 99.6832 %
||T1||/||T2|| : 0.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.036969 |
| 7 6 | 1 1 | 71 | | -0.036969 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.854593 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.288844 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.288844 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.256512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.011256
Printed all double excitations greater than 0.199683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6139 %
Double Excitation Contribution : 5.3861 %
||T1||/||T2|| : 4.1912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.659578 |
| 7 6 | 1 1 | 71 | | 0.659578 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.053747 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.057043 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.057043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.194539
Printed all double excitations greater than 0.046416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3135 %
Double Excitation Contribution : 4.6865 %
||T1||/||T2|| : 4.5098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.660988 |
| 7 6 | 1 1 | 71 | | 0.660988 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.056973 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.043438 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.056973 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.043438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043296
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= 0.885168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636176 17.311236
2 0.884981 24.081557
3 0.885166 24.086589
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.519425658517434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3168 %
Double Excitation Contribution : 99.6832 %
||T1||/||T2|| : 0.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.036976 |
| 7 6 | 1 1 | 71 | | -0.036976 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.854593 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.288844 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.288844 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.256512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.011258
Printed all double excitations greater than 0.199683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6138 %
Double Excitation Contribution : 5.3862 %
||T1||/||T2|| : 4.1912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.659578 |
| 7 6 | 1 1 | 71 | | 0.659578 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.053753 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.057043 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.057043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.194539
Printed all double excitations greater than 0.046416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3135 %
Double Excitation Contribution : 4.6865 %
||T1||/||T2|| : 4.5098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.660988 |
| 7 6 | 1 1 | 71 | | 0.660988 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.056973 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.043438 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.056973 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.043438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043296
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= 0.884981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636182 17.311405
2 0.884981 24.081549
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.519610875904704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3169 %
Double Excitation Contribution : 99.6831 %
||T1||/||T2|| : 0.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.036977 |
| 7 6 | 1 1 | 71 | | -0.036977 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.854593 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.288844 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.288844 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.256512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.011258
Printed all double excitations greater than 0.199683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6138 %
Double Excitation Contribution : 5.3862 %
||T1||/||T2|| : 4.1912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.659578 |
| 7 6 | 1 1 | 71 | | 0.659578 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.053754 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.057043 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.057043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.194539
Printed all double excitations greater than 0.046416
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.636182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643988 17.523802
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643757 17.517511
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643764 17.517698
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.760827962629349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3413 %
Double Excitation Contribution : 99.6587 %
||T1||/||T2|| : 0.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.038503 |
| 7 6 | 1 1 | 71 | | -0.038503 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.851731 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.289902 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.289902 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.261627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.011683
Printed all double excitations greater than 0.199658
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.886141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6057271640 16.4826745854
2 0.8668277216 23.5875821766
3 0.8855231421 24.0963104469
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.798864385545670
@@ 4 2 -198.537763827914688
@@ 4 3 -198.519068407410970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0138 %
Double Excitation Contribution (+/-): 0.2581 % / 98.7280 %
||T1||/||T2|| : 0.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.065876 |
| 7 6 | 1 1 | 71 | | -0.065876 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.868428 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.289670 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.289670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.020138
Printed all double excitations greater than 0.198984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5453 %
Double Excitation Contribution (+/-): 0.3776 % / 1.0771 %
||T1||/||T2|| : 8.2306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.256172 |
| 3 2 | 1 1 | 25 | | 0.256172 |
| 6 7 | 1 1 | 86 | | 0.650517 |
| 7 6 | 1 1 | 71 | | 0.650517 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.026779 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.026779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2233 %
Double Excitation Contribution (+/-): 0.4347 % / 1.3420 %
||T1||/||T2|| : 7.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.201385 |
| 3 2 | 1 1 | 25 | | 0.201385 |
| 6 7 | 1 1 | 86 | | -0.669278 |
| 7 6 | 1 1 | 71 | | 0.669278 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.027101 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.028711 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.028711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026659
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= 0.885523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605750 16.483295
2 0.866826 23.587528
3 0.885521 24.096253
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.519070500795806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0140 %
Double Excitation Contribution (+/-): 0.2581 % / 98.7279 %
||T1||/||T2|| : 0.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.065883 |
| 7 6 | 1 1 | 71 | | -0.065883 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.868427 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.289670 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.289670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.020140
Printed all double excitations greater than 0.198983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5453 %
Double Excitation Contribution (+/-): 0.3776 % / 1.0771 %
||T1||/||T2|| : 8.2306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.256172 |
| 3 2 | 1 1 | 25 | | 0.256172 |
| 6 7 | 1 1 | 86 | | 0.650517 |
| 7 6 | 1 1 | 71 | | 0.650517 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.026779 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.026779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2233 %
Double Excitation Contribution (+/-): 0.4347 % / 1.3420 %
||T1||/||T2|| : 7.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.201385 |
| 3 2 | 1 1 | 25 | | 0.201385 |
| 6 7 | 1 1 | 86 | | -0.669278 |
| 7 6 | 1 1 | 71 | | 0.669278 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.027102 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.028711 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.028711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026659
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= 0.866826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606438 16.502014
2 0.866807 23.587015
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.537784682529633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0200 %
Double Excitation Contribution (+/-): 0.2580 % / 98.7220 %
||T1||/||T2|| : 0.1015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.066100 |
| 7 6 | 1 1 | 71 | | -0.066100 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.868148 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.289792 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.289792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.020199
Printed all double excitations greater than 0.198977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5470 %
Double Excitation Contribution (+/-): 0.3771 % / 1.0759 %
||T1||/||T2|| : 8.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.256143 |
| 3 2 | 1 1 | 25 | | 0.256143 |
| 6 7 | 1 1 | 86 | | 0.650536 |
| 7 6 | 1 1 | 71 | | 0.650536 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.026763 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.026763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024108
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615360 16.744808
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615074 16.737013
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615083 16.737261
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.789508492885403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1054 %
Double Excitation Contribution (+/-): 0.2557 % / 98.6389 %
||T1||/||T2|| : 0.1057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.069107 |
| 7 6 | 1 1 | 71 | | -0.069107 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.864803 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.291152 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.291152 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.202202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.021027
Printed all double excitations greater than 0.198892
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.833584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6706055792 18.2481060689
2 0.7487221644 20.3737664814
3 0.8290826174 22.5604856446
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.733985970325108
@@ 5 2 -198.655869385148009
@@ 5 3 -198.575508932096227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0890 %
Double Excitation Contribution : 4.9110 %
||T1||/||T2|| : 4.4003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.363312 |
| 3 7 | 1 1 | 184 | | 0.363312 |
| 5 1 | 1 3 | 57 | | 0.793692 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.081393 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.062472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195027
Printed all double excitations greater than 0.044322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6786 %
Double Excitation Contribution : 5.3214 %
||T1||/||T2|| : 4.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684366 |
| 3 7 | 1 1 | 184 | | -0.684366 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.064801 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.064801 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.047779 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047779 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.070635 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.070635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194606
Printed all double excitations greater than 0.046136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6834 %
Double Excitation Contribution : 6.3166 %
||T1||/||T2|| : 3.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.551773 |
| 3 7 | 1 1 | 184 | | -0.551773 |
| 5 1 | 1 3 | 57 | | 0.523949 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.068739 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.068739 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.062843 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.052047 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.059334 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.059334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.193580
Printed all double excitations greater than 0.050266
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.829083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670612 18.248268
2 0.748713 20.373515
3 0.829082 22.560467
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.575509599542357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0891 %
Double Excitation Contribution : 4.9109 %
||T1||/||T2|| : 4.4003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.363364 |
| 3 7 | 1 1 | 184 | | 0.363364 |
| 5 1 | 1 3 | 57 | | 0.793644 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.081389 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.062469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195027
Printed all double excitations greater than 0.044321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6786 %
Double Excitation Contribution : 5.3214 %
||T1||/||T2|| : 4.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684366 |
| 3 7 | 1 1 | 184 | | -0.684366 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.064801 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.064801 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.047779 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047779 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.070635 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.070635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194606
Printed all double excitations greater than 0.046136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6856 %
Double Excitation Contribution : 6.3144 %
||T1||/||T2|| : 3.8519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.551774 |
| 3 7 | 1 1 | 184 | | -0.551774 |
| 5 1 | 1 3 | 57 | | 0.523966 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.068725 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.068725 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.062839 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.052044 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.059314 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.059314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193583
Printed all double excitations greater than 0.050257
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= 0.748713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670743 18.251834
2 0.748634 20.371379
Converged root to diff. 0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.655957107667746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1089 %
Double Excitation Contribution : 4.8911 %
||T1||/||T2|| : 4.4097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.364417 |
| 3 7 | 1 1 | 184 | | 0.364417 |
| 5 1 | 1 3 | 57 | | 0.792850 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.081195 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.062313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7153 %
Double Excitation Contribution : 5.2847 %
||T1||/||T2|| : 4.2335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684504 |
| 3 7 | 1 1 | 184 | | -0.684504 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.064568 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.064568 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.047664 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047664 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.070286 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.070286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045977
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670865 18.255171
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670865 18.255168
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.733726456985181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1261 %
Double Excitation Contribution : 4.8739 %
||T1||/||T2|| : 4.4179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.365396 |
| 3 7 | 1 1 | 184 | | 0.365396 |
| 5 1 | 1 3 | 57 | | 0.792099 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.081014 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.062169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044154
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.734135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4882906541 13.2870645944
2 0.7113442980 19.3566629991
3 0.7324709936 19.9315496308
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.916300895442390
@@ 5 2 -198.693247251501589
@@ 5 3 -198.672120555878195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.1557 % / 0.5935 %
||T1||/||T2|| : 11.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.913847 |
| 5 1 | 2 3 | 58 | | 0.382378 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006951 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009518 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009545 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005016 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004610 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006932 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006932 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004442 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004229 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005251 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004038 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011708 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005899 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004889 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004889 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014056 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004221 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006873 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004929 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007978 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004177 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007978 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004177 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014269 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007858 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008426 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004486 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003924 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003924 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009079 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004997 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004800 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003553 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008894 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004189 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.009099 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007319 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003541 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006591 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008591 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005265 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003667 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004224 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003707 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003885 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003625 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003885 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003625 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003541 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006591 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008591 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005265 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003667 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004224 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003707 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003765 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005278 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003514 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008392 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004195 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003909 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004195 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003909 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007526 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003833 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004092 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003769 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003496 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008372 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003569 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012452 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005230 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003833 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004092 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003769 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008372 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003569 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012452 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005230 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003496 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008053 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003932 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005141 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003732 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009005 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003778 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005452 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004963 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.007179 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006562 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005497 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007799 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004341 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004409 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003742 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003742 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008053 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003932 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005141 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003732 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009005 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003778 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005452 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004963 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.007179 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006562 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005497 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007799 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004341 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003742 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004409 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.003462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7494 %
Double Excitation Contribution (+/-): 0.5567 % / 1.6939 %
||T1||/||T2|| : 6.5904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684295 |
| 3 7 | 1 1 | 184 | | 0.684295 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.032672 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.032672 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.052641 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.052641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197737
Printed all double excitations greater than 0.030004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution (+/-): 0.4902 % / 3.3900 %
||T1||/||T2|| : 4.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.687604 |
| 3 7 | 1 1 | 184 | | 0.687604 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.092111 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.092111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.732471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488292 13.287104
2 0.711339 19.356509
3 0.732465 19.931400
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.672126053583469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.1557 % / 0.5935 %
||T1||/||T2|| : 11.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.913847 |
| 5 1 | 2 3 | 58 | | 0.382378 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006951 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009518 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009545 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005016 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004610 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006932 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006932 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004442 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004229 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005251 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004038 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011708 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005899 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004889 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004889 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014056 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004221 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006873 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004929 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007978 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004177 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007978 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004177 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014269 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007858 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008426 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004486 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003924 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003924 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009079 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004997 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004800 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003553 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008894 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004189 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.009099 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007319 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003541 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006591 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008591 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005265 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003667 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004224 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003707 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003885 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003625 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003885 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003625 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003541 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006591 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008591 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005265 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003667 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004224 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003707 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003765 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005278 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003514 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008392 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004195 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003909 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004195 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003909 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007526 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003833 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004092 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003769 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003496 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008372 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003569 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012452 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005230 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003833 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004092 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003769 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008372 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003569 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012452 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005230 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003496 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008053 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003932 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005141 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003732 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009005 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003778 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005452 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004963 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.007179 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006562 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005497 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007799 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004341 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004409 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003742 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003742 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008053 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003932 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005141 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003732 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009005 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003778 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005452 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004963 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.007179 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006562 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005497 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007799 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004341 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003742 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004409 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.003462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7494 %
Double Excitation Contribution (+/-): 0.5567 % / 1.6939 %
||T1||/||T2|| : 6.5904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684295 |
| 3 7 | 1 1 | 184 | | 0.684295 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.032672 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.032672 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.052641 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.052641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197737
Printed all double excitations greater than 0.030004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution (+/-): 0.4902 % / 3.3900 %
||T1||/||T2|| : 4.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.687604 |
| 3 7 | 1 1 | 184 | | 0.687604 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.092111 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.092111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
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= 0.711339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488311 13.287610
2 0.711323 19.356073
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.693268934057272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.1557 % / 0.5935 %
||T1||/||T2|| : 11.5098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.913845 |
| 5 1 | 2 3 | 58 | | 0.382380 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006950 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009518 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009545 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005016 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004610 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006932 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006932 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004442 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004229 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005251 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004038 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011708 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005899 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004889 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004889 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014056 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004221 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006873 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004929 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007979 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004177 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007979 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004177 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014269 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007858 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008426 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004486 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003924 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003924 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009079 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004997 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004800 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003553 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008894 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004189 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.009099 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007319 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003540 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006591 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008591 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005265 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003667 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004224 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003707 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003885 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003625 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003885 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003625 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003540 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006591 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008591 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005265 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003667 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004224 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003707 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003765 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005278 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003514 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008392 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004195 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003909 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004195 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003909 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007526 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003833 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004092 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003769 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003497 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008372 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003569 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012452 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005230 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003833 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004092 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003769 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008372 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003569 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012452 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005230 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003497 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008053 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003932 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005141 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003732 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009005 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003778 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005451 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004963 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.007180 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006563 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005497 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007799 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004341 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004409 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003742 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003742 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008053 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003932 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005141 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003732 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009005 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003778 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005451 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004963 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.007180 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006563 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005497 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007799 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004341 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003742 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004409 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.003462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7523 %
Double Excitation Contribution (+/-): 0.5558 % / 1.6919 %
||T1||/||T2|| : 6.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684311 |
| 3 7 | 1 1 | 184 | | 0.684311 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.032648 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.032648 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.052614 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.052614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029984
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488622 13.296083
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488622 13.296076
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.915969730779551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2552 %
Double Excitation Contribution (+/-): 0.1550 % / 0.5898 %
||T1||/||T2|| : 11.5442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.913910 |
| 5 1 | 2 3 | 58 | | 0.382241 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006926 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009481 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009530 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005008 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004606 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006913 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006913 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004429 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004219 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005244 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004032 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011689 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005889 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004877 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004877 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013974 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004216 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006865 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004925 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007926 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004173 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007926 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004173 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014225 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007828 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008402 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004479 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003917 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003917 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009069 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004992 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004799 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003551 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008863 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004185 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.009075 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007306 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003534 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006538 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008528 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005257 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003656 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004214 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003703 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003878 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003625 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003878 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003625 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003534 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006538 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008528 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005257 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003656 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004214 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003703 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003765 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005278 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003505 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008354 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004188 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003910 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004188 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003910 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007517 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003812 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004094 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003765 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003495 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008334 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003561 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012413 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005217 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003812 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004094 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003765 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008334 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003561 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012413 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005217 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003495 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007988 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003927 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005108 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003719 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008938 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003769 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005405 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004936 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.007063 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006481 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005463 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007776 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004331 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004350 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003710 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003710 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007988 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003927 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005108 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003719 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008938 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003769 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005405 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004936 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.007063 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006481 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005463 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007776 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004331 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003710 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004350 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.003452
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.827085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5156452107 14.0314199452
2 0.6443626859 17.5340006163
3 0.8267231467 22.4962811790
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.888946338795307
@@ 6 2 -198.760228863636314
@@ 6 3 -198.577868402864937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5198 %
Double Excitation Contribution : 11.4802 %
||T1||/||T2|| : 2.7768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.882661 |
| 5 2 | 2 1 | 47 | | 0.315789 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.118419 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.220716 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.093386 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.079467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.188170
Printed all double excitations greater than 0.067765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3744 %
Double Excitation Contribution : 5.6256 %
||T1||/||T2|| : 4.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.957326 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.066598 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.089437 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.053781 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050529 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.056582 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.049109 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.065489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194293
Printed all double excitations greater than 0.047437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1289 %
Double Excitation Contribution : 5.8711 %
||T1||/||T2|| : 4.0041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.946064 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.062791 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.080996 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.054980 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.050386 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.062892 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.051178 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.055374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048461
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515646 14.031440
2 0.644362 17.533977
3 0.826722 22.496262
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.577869106345219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5198 %
Double Excitation Contribution : 11.4802 %
||T1||/||T2|| : 2.7768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.882661 |
| 5 2 | 2 1 | 47 | | 0.315789 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.118419 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.220716 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.093386 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.079467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.188170
Printed all double excitations greater than 0.067765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3744 %
Double Excitation Contribution : 5.6256 %
||T1||/||T2|| : 4.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.957326 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.066598 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.089437 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.053781 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050529 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.056582 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.049109 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.065489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194293
Printed all double excitations greater than 0.047437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1289 %
Double Excitation Contribution : 5.8711 %
||T1||/||T2|| : 4.0041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.946064 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.062791 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.080996 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.054980 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.050386 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.062892 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.051178 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.055374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048461
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= 0.644362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516055 14.042571
2 0.644158 17.528436
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= 0.644158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516055 14.042581
2 0.644158 17.528424
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.760433793567358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6818 %
Double Excitation Contribution : 11.3182 %
||T1||/||T2|| : 2.7992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.883599 |
| 5 2 | 2 1 | 47 | | 0.315728 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.117665 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.218536 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.092629 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.078678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.188342
Printed all double excitations greater than 0.067285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4530 %
Double Excitation Contribution : 5.5470 %
||T1||/||T2|| : 4.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.957705 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.066241 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.088712 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.053194 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.049853 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.055908 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.048446 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047104
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516330 14.050066
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516330 14.050052
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.888261621114793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7861 %
Double Excitation Contribution : 11.2139 %
||T1||/||T2|| : 2.8138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.884200 |
| 5 2 | 2 1 | 47 | | 0.315696 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.117164 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.217126 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.092137 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.078179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.188453
Printed all double excitations greater than 0.066974
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.821388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4802879167 13.0692990338
2 0.6311169259 17.1735651512
3 0.8214588392 22.3530320872
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.924303632787058
@@ 6 2 -198.773474623655602
@@ 6 3 -198.583132710287089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7094 %
Double Excitation Contribution (+/-): 0.2517 % / 2.0390 %
||T1||/||T2|| : 6.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.920646 |
| 5 2 | 2 1 | 47 | | 0.347305 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.053272 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.084550 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1754 %
Double Excitation Contribution (+/-): 0.5344 % / 1.2902 %
||T1||/||T2|| : 7.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.974582 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.033150 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.045255 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.038535 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.030595 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8980 %
Double Excitation Contribution (+/-): 0.5206 % / 1.5814 %
||T1||/||T2|| : 6.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.960779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.031184 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.040422 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.032339 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.037422 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.030081 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.029964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028996
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.821459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480288 13.069300
2 0.631117 17.173574
3 0.821459 22.353040
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.583132417103286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7094 %
Double Excitation Contribution (+/-): 0.2517 % / 2.0390 %
||T1||/||T2|| : 6.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.920646 |
| 5 2 | 2 1 | 47 | | 0.347305 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.053272 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.084550 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1754 %
Double Excitation Contribution (+/-): 0.5344 % / 1.2902 %
||T1||/||T2|| : 7.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.974582 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.033150 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.045255 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.038535 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.030595 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8980 %
Double Excitation Contribution (+/-): 0.5206 % / 1.5814 %
||T1||/||T2|| : 6.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.960779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.031184 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.040422 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.032339 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.037422 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.030081 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.029964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028996
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= 0.631117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480604 13.077899
2 0.630868 17.166785
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= 0.630868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480604 13.077895
2 0.630867 17.166758
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.773724784903806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7436 %
Double Excitation Contribution (+/-): 0.2497 % / 2.0067 %
||T1||/||T2|| : 6.5816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.920960 |
| 5 2 | 2 1 | 47 | | 0.346932 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.052886 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.083535 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2031 %
Double Excitation Contribution (+/-): 0.5261 % / 1.2708 %
||T1||/||T2|| : 7.3926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.974706 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.032964 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.044887 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.038192 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.030221 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026810
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480842 13.084389
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480843 13.084393
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.923748956240047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7683 %
Double Excitation Contribution (+/-): 0.2484 % / 1.9832 %
||T1||/||T2|| : 6.6189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.921188 |
| 5 2 | 2 1 | 47 | | 0.346664 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.052592 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.082775 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.035820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029877
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.827085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5156452107 14.0314199452
2 0.6443626859 17.5340006163
3 0.8267231467 22.4962811790
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.888946338795307
@@ 7 2 -198.760228863636314
@@ 7 3 -198.577868402864937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5198 %
Double Excitation Contribution : 11.4802 %
||T1||/||T2|| : 2.7768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.882661 |
| 5 3 | 2 1 | 55 | | 0.315789 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.118419 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.220716 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.093386 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.079467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.188170
Printed all double excitations greater than 0.067765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3744 %
Double Excitation Contribution : 5.6256 %
||T1||/||T2|| : 4.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.957326 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.066598 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.089437 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.053781 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.049109 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.056582 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050529 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.065489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194293
Printed all double excitations greater than 0.047437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1289 %
Double Excitation Contribution : 5.8711 %
||T1||/||T2|| : 4.0041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.946064 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.062791 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.080996 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.054980 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.050386 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.051178 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.062892 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.055374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048461
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515646 14.031440
2 0.644362 17.533977
3 0.826722 22.496262
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.577869106345219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5198 %
Double Excitation Contribution : 11.4802 %
||T1||/||T2|| : 2.7768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.882661 |
| 5 3 | 2 1 | 55 | | 0.315789 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.118419 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.220716 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.093386 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.079467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.188170
Printed all double excitations greater than 0.067765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3744 %
Double Excitation Contribution : 5.6256 %
||T1||/||T2|| : 4.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.957326 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.066598 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.089437 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.053781 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.049109 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.056582 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050529 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.065489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194293
Printed all double excitations greater than 0.047437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1289 %
Double Excitation Contribution : 5.8711 %
||T1||/||T2|| : 4.0041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.946064 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.062791 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.080996 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.054980 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.050386 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.051178 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.062892 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.055374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048461
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= 0.644362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516055 14.042571
2 0.644158 17.528436
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= 0.644158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516055 14.042581
2 0.644158 17.528424
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.760433793567358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6818 %
Double Excitation Contribution : 11.3182 %
||T1||/||T2|| : 2.7992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.883599 |
| 5 3 | 2 1 | 55 | | 0.315728 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.117665 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.218536 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.092629 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.078678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.188342
Printed all double excitations greater than 0.067285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4530 %
Double Excitation Contribution : 5.5470 %
||T1||/||T2|| : 4.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.957705 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.066241 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.088712 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.053194 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.048446 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.055908 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.049853 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047104
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516330 14.050066
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516330 14.050052
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.888261621114793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7861 %
Double Excitation Contribution : 11.2139 %
||T1||/||T2|| : 2.8138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.884200 |
| 5 3 | 2 1 | 55 | | 0.315696 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.117164 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.217126 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.092137 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.078179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.188453
Printed all double excitations greater than 0.066974
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.821388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4802879167 13.0692990337
2 0.6311169259 17.1735651512
3 0.8214588392 22.3530320872
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.924303632787058
@@ 7 2 -198.773474623655574
@@ 7 3 -198.583132710287089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7094 %
Double Excitation Contribution (+/-): 0.2517 % / 2.0390 %
||T1||/||T2|| : 6.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.920646 |
| 5 3 | 2 1 | 55 | | 0.347305 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.053272 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.084550 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1754 %
Double Excitation Contribution (+/-): 0.5344 % / 1.2902 %
||T1||/||T2|| : 7.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.974582 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.033150 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.045255 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.038535 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.030595 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8980 %
Double Excitation Contribution (+/-): 0.5206 % / 1.5814 %
||T1||/||T2|| : 6.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.960779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.031184 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.040422 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.032339 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.037422 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.030081 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.029964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028996
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.821459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480288 13.069300
2 0.631117 17.173574
3 0.821459 22.353040
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.583132417103286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7094 %
Double Excitation Contribution (+/-): 0.2517 % / 2.0390 %
||T1||/||T2|| : 6.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.920646 |
| 5 3 | 2 1 | 55 | | 0.347305 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.053272 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.084550 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1754 %
Double Excitation Contribution (+/-): 0.5344 % / 1.2902 %
||T1||/||T2|| : 7.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.974582 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.033150 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.045255 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.038535 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.030595 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8980 %
Double Excitation Contribution (+/-): 0.5206 % / 1.5814 %
||T1||/||T2|| : 6.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.960779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.031184 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.040422 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.032339 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.037422 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.030081 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.029964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028996
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= 0.631117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480604 13.077899
2 0.630868 17.166785
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= 0.630868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480604 13.077895
2 0.630867 17.166758
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.773724784903806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7436 %
Double Excitation Contribution (+/-): 0.2497 % / 2.0067 %
||T1||/||T2|| : 6.5816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.920960 |
| 5 3 | 2 1 | 55 | | 0.346932 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.052886 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.083535 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2031 %
Double Excitation Contribution (+/-): 0.5261 % / 1.2708 %
||T1||/||T2|| : 7.3926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.974706 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.032964 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.044887 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.038192 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.030221 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026810
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480842 13.084389
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480843 13.084393
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.923748956240047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7683 %
Double Excitation Contribution (+/-): 0.2484 % / 1.9832 %
||T1||/||T2|| : 6.6189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.921188 |
| 5 3 | 2 1 | 55 | | 0.346664 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.052592 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.082775 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.035820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029877
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.920559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7437670504 20.2389309717
2 0.7488209133 20.3764535755
3 0.7661361453 20.8476250072
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.660824499104990
@@ 8 2 -198.655770636253465
@@ 8 3 -198.638455404214170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.5748 %
Double Excitation Contribution : 36.4252 %
||T1||/||T2|| : 1.3211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.561280 |
| 3 6 | 1 1 | 71 | | -0.561280 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.359936 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.126026 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.127945 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.359936 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.127945 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.126026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.159468
Printed all double excitations greater than 0.120707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6385 %
Double Excitation Contribution : 5.3615 %
||T1||/||T2|| : 4.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.684215 |
| 3 6 | 1 1 | 71 | | 0.684215 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.065049 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.065049 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.047899 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.047899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3899 %
Double Excitation Contribution : 64.6101 %
||T1||/||T2|| : 0.7401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.416560 |
| 3 6 | 1 1 | 71 | | -0.416560 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.503138 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | -0.166767 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | -0.167919 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.503138 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | 0.167919 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | 0.166767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.118979
Printed all double excitations greater than 0.160761
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= 0.766136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744757 20.265879
2 0.748651 20.371827
3 0.768603 20.914742
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= 0.768603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744746 20.265567
2 0.748656 20.371959
3 0.768563 20.913660
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.636028650463771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1419 %
Double Excitation Contribution : 29.8581 %
||T1||/||T2|| : 1.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.589480 |
| 3 6 | 1 1 | 71 | | -0.589480 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.319719 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.112836 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.114609 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.319719 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.114609 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.112836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.167502
Printed all double excitations greater than 0.109285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7078 %
Double Excitation Contribution : 5.2922 %
||T1||/||T2|| : 4.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.684476 |
| 3 6 | 1 1 | 71 | | 0.684476 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.064621 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.064621 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.047690 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.047690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194636
Printed all double excitations greater than 0.046009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7076 %
Double Excitation Contribution : 71.2924 %
||T1||/||T2|| : 0.6346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.374808 |
| 3 6 | 1 1 | 71 | | -0.374808 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.530052 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | -0.176629 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | -0.177857 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.530052 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | 0.177857 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | 0.176629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.107159
Printed all double excitations greater than 0.168870
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= 0.748656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744851 20.268422
2 0.748637 20.371437
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.655954997509809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.8848 %
Double Excitation Contribution : 29.1152 %
||T1||/||T2|| : 1.5603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.592585 |
| 3 6 | 1 1 | 71 | | -0.592585 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.314867 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.111229 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.112977 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.314867 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.112977 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.111229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.168386
Printed all double excitations greater than 0.107917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7141 %
Double Excitation Contribution : 5.2859 %
||T1||/||T2|| : 4.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.684501 |
| 3 6 | 1 1 | 71 | | 0.684501 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.064581 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.064581 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.047669 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.047669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045982
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744866 20.268832
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.659725659579266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.8848 %
Double Excitation Contribution : 29.1152 %
||T1||/||T2|| : 1.5603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.592585 |
| 3 6 | 1 1 | 71 | | -0.592585 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.314867 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.111229 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.112977 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.314867 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.112977 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.111229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.168386
Printed all double excitations greater than 0.107917
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.924066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7322851345 19.9264921465
2 0.7512869598 20.4435581146
3 0.7660914791 20.8464095782
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.672306415011064
@@ 8 2 -198.653304589741708
@@ 8 3 -198.638500070410203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4545 %
Double Excitation Contribution (+/-): 0.4974 % / 4.0481 %
||T1||/||T2|| : 4.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.685282 |
| 3 6 | 1 1 | 71 | | 0.685282 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.105014 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.105014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0915 %
Double Excitation Contribution (+/-): 0.5463 % / 1.3622 %
||T1||/||T2|| : 7.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.696245 |
| 3 6 | 1 1 | 71 | | -0.696245 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.033199 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.033199 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.027750 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.027750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4668 %
Double Excitation Contribution (+/-): 0.2813 % / 66.2519 %
||T1||/||T2|| : 0.7092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.399464 |
| 3 6 | 1 1 | 71 | | 0.399464 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.514366 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.171823 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.173254 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.514366 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.173254 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.171823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.115701
Printed all double excitations greater than 0.163136
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= 0.766091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732447 19.930891
2 0.751121 20.439043
3 0.769421 20.937007
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= 0.769421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732452 19.931039
2 0.751134 20.439404
3 0.769353 20.935159
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.635238598292148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0155 %
Double Excitation Contribution (+/-): 0.4913 % / 3.4932 %
||T1||/||T2|| : 4.9089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.687239 |
| 3 6 | 1 1 | 71 | | 0.687239 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.094240 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.094240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1212 %
Double Excitation Contribution (+/-): 0.5375 % / 1.3413 %
||T1||/||T2|| : 7.2267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.696360 |
| 3 6 | 1 1 | 71 | | -0.696360 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.032964 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.032964 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.027545 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.027545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1623 %
Double Excitation Contribution (+/-): 0.2693 % / 70.5684 %
||T1||/||T2|| : 0.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.371951 |
| 3 6 | 1 1 | 71 | | 0.371951 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.530828 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.177883 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.179334 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.530828 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.179334 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.177883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.108004
Printed all double excitations greater than 0.168330
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= 0.751134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732457 19.931168
2 0.751105 20.438596
Converged root to diff. 0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.653486959364244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0677 %
Double Excitation Contribution (+/-): 0.4908 % / 3.4415 %
||T1||/||T2|| : 4.9427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.687421 |
| 3 6 | 1 1 | 71 | | 0.687421 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.093184 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.093184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1231 %
Double Excitation Contribution (+/-): 0.5369 % / 1.3399 %
||T1||/||T2|| : 7.2305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.696370 |
| 3 6 | 1 1 | 71 | | -0.696370 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.032949 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.032949 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.027529 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.027529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027400
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.732457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732466 19.931415
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.672125494333784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1226 %
Double Excitation Contribution (+/-): 0.4902 % / 3.3871 %
||T1||/||T2|| : 4.9790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.687614 |
| 3 6 | 1 1 | 71 | | 0.687614 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.092043 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.092043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039382
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7592750635
Total MP2 energy: -199.3843660944
Total CC2 energy: -199.3895842226
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8758942 | 23.83429 | 192236.548 | 96.19 |
| ^1Ag | 2 | 0.9141389 | 24.87499 | 200630.306 | 94.80 |
| ^1Ag | 3 | 0.9347268 | 25.43521 | 205148.818 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8286919 | 22.54985 | 181876.857 | 98.95 |
| ^3Ag | 2 | 0.8597175 | 23.39410 | 188686.174 | 98.67 |
| ^3Ag | 3 | 0.9116783 | 24.80803 | 200090.249 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3107207 | 8.45514 | 68195.321 | 96.80 |
| ^1B3u | 2 | 0.7208127 | 19.61431 | 158200.108 | 95.30 |
| ^1B3u | 3 | 0.8641733 | 23.51535 | 189664.119 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2563317 | 6.97514 | 56258.301 | 99.01 |
| ^3B3u | 2 | 0.7065509 | 19.22623 | 155069.999 | 98.36 |
| ^3B3u | 3 | 0.8449515 | 22.99230 | 185445.422 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3107207 | 8.45514 | 68195.321 | 96.80 |
| ^1B2u | 2 | 0.7208127 | 19.61431 | 158200.108 | 95.30 |
| ^1B2u | 3 | 0.8641733 | 23.51535 | 189664.119 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2563317 | 6.97514 | 56258.301 | 99.01 |
| ^3B2u | 2 | 0.7065509 | 19.22623 | 155069.999 | 98.36 |
| ^3B2u | 3 | 0.8449515 | 22.99230 | 185445.422 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8758943 | 23.83430 | 192236.586 | 95.80 |
| ^1B1g | 2 | 0.8760451 | 23.83840 | 192269.683 | 96.02 |
| ^1B1g | 3 | 0.9626304 | 26.19450 | 211272.942 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8597178 | 23.39411 | 188686.250 | 98.67 |
| ^3B1g | 2 | 0.8765493 | 23.85212 | 192380.333 | 98.47 |
| ^3B1g | 3 | 0.9562557 | 26.02104 | 209873.860 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6705913 | 18.24772 | 147177.771 | 96.44 |
| ^1B1u | 2 | 0.7392405 | 20.11576 | 162244.533 | 95.76 |
| ^1B1u | 3 | 0.8199109 | 22.31091 | 179949.646 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4979855 | 13.55087 | 109295.185 | 99.44 |
| ^3B1u | 2 | 0.7057979 | 19.20574 | 154904.742 | 98.67 |
| ^3B1u | 3 | 0.7267700 | 19.77642 | 159507.574 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5341331 | 14.53450 | 117228.664 | 95.50 |
| ^1B2g | 2 | 0.6346129 | 17.26869 | 139281.422 | 95.57 |
| ^1B2g | 3 | 0.8178041 | 22.25358 | 179487.258 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4899466 | 13.33213 | 107530.858 | 98.78 |
| ^3B2g | 2 | 0.6219901 | 16.92521 | 136511.048 | 98.44 |
| ^3B2g | 3 | 0.8141861 | 22.15513 | 178693.201 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5341331 | 14.53450 | 117228.664 | 95.50 |
| ^1B3g | 2 | 0.6346129 | 17.26869 | 139281.422 | 95.57 |
| ^1B3g | 3 | 0.8178041 | 22.25358 | 179487.258 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4899466 | 13.33213 | 107530.858 | 98.78 |
| ^3B3g | 2 | 0.6219901 | 16.92521 | 136511.048 | 98.44 |
| ^3B3g | 3 | 0.8141861 | 22.15513 | 178693.201 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7392410 | 20.11577 | 162244.649 | 95.76 |
| ^1Au | 2 | 0.7414764 | 20.17660 | 162735.266 | 95.90 |
| ^1Au | 3 | 1.0992535 | 29.91221 | 241258.250 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7267716 | 19.77646 | 159507.933 | 98.51 |
| ^3Au | 2 | 0.7418810 | 20.18761 | 162824.054 | 98.39 |
| ^3Au | 3 | 1.0920751 | 29.71688 | 239682.780 | 97.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5136900538
2 ^1Ag -198.4754452767
3 ^1Ag -198.4548574233
1 ^3Ag -198.5608922797
2 ^3Ag -198.5298667472
3 ^3Ag -198.4779059595
1 ^1B3u -199.0788634748
2 ^1B3u -198.6687714873
3 ^1B3u -198.5254109032
1 ^3B3u -199.1332525402
2 ^3B3u -198.6830333133
3 ^3B3u -198.5446327014
1 ^1B2u -199.0788634748
2 ^1B2u -198.6687714873
3 ^1B2u -198.5254109032
1 ^3B2u -199.1332525402
2 ^3B2u -198.6830333133
3 ^3B2u -198.5446327014
1 ^1B1g -198.5136898802
2 ^1B1g -198.5135390798
3 ^1B1g -198.4269538596
1 ^3B1g -198.5298664004
2 ^3B1g -198.5130349200
3 ^3B1g -198.4333285474
1 ^1B1u -198.7189929483
2 ^1B1u -198.6503437300
3 ^1B1u -198.5696733009
1 ^3B1u -198.8915987158
2 ^3B1u -198.6837862814
3 ^3B1u -198.6628142340
1 ^1B2g -198.8554511211
2 ^1B2g -198.7549713638
3 ^1B2g -198.5717800940
1 ^3B2g -198.8996375771
2 ^3B2g -198.7675941154
3 ^3B2g -198.5753980834
1 ^1B3g -198.8554511211
2 ^1B3g -198.7549713638
3 ^1B3g -198.5717800940
1 ^3B3g -198.8996375771
2 ^3B3g -198.7675941154
3 ^3B3g -198.5753980834
1 ^1Au -198.6503432025
2 ^1Au -198.6481077859
3 ^1Au -198.2903307432
1 ^3Au -198.6628125995
2 ^3Au -198.6477032391
3 ^3Au -198.2975091141
Total SCF energy: -198.7592750635
Total RSTAR energy: -199.3895842226
Total CCSD energy: -199.3866936466
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8194695 | 22.29890 | 179852.773 | 6.57 |
| ^1Ag | 2 | 0.8291082 | 22.56118 | 181968.217 | 7.23 |
| ^1Ag | 3 | 0.8862583 | 24.11631 | 194511.207 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8309187 | 22.61045 | 182365.568 | 99.05 |
| ^3Ag | 2 | 0.8657064 | 23.55707 | 190000.588 | 98.88 |
| ^3Ag | 3 | 0.9125686 | 24.83226 | 200285.661 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3095910 | 8.42440 | 67947.364 | 96.08 |
| ^1B3u | 2 | 0.7320094 | 19.91899 | 160657.499 | 95.49 |
| ^1B3u | 3 | 0.8771539 | 23.86857 | 192513.029 | 93.67 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2535025 | 6.89815 | 55637.364 | 98.90 |
| ^3B3u | 2 | 0.7156193 | 19.47299 | 157060.272 | 98.57 |
| ^3B3u | 3 | 0.8566835 | 23.31154 | 188020.298 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3095910 | 8.42440 | 67947.364 | 96.08 |
| ^1B2u | 2 | 0.7320094 | 19.91899 | 160657.499 | 95.49 |
| ^1B2u | 3 | 0.8771539 | 23.86857 | 192513.029 | 93.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2535025 | 6.89815 | 55637.364 | 98.90 |
| ^3B2u | 2 | 0.7156193 | 19.47299 | 157060.272 | 98.57 |
| ^3B2u | 3 | 0.8566835 | 23.31154 | 188020.298 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8194695 | 22.29890 | 179852.775 | 4.04 |
| ^1B1g | 2 | 0.8844226 | 24.06636 | 194108.322 | 96.37 |
| ^1B1g | 3 | 0.8862583 | 24.11631 | 194511.206 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7976295 | 21.70460 | 175059.449 | 9.46 |
| ^3B1g | 2 | 0.8657081 | 23.55712 | 190000.964 | 98.88 |
| ^3B1g | 3 | 0.8861407 | 24.11312 | 194485.407 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6729871 | 18.31291 | 147703.591 | 96.04 |
| ^1B1u | 2 | 0.7482518 | 20.36097 | 164222.279 | 95.98 |
| ^1B1u | 3 | 0.8335838 | 22.68297 | 182950.503 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4871934 | 13.25721 | 106926.592 | 99.35 |
| ^3B1u | 2 | 0.7109195 | 19.34510 | 156028.788 | 98.79 |
| ^3B1u | 3 | 0.7341352 | 19.97683 | 161124.051 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5239890 | 14.25847 | 115002.294 | 92.49 |
| ^1B2g | 2 | 0.6446512 | 17.54185 | 141484.592 | 95.76 |
| ^1B2g | 3 | 0.8270853 | 22.50614 | 181524.237 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4848659 | 13.19387 | 106415.769 | 98.44 |
| ^3B2g | 2 | 0.6305481 | 17.15809 | 138389.309 | 98.64 |
| ^3B2g | 3 | 0.8213882 | 22.35111 | 180273.864 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5239890 | 14.25847 | 115002.294 | 92.49 |
| ^1B3g | 2 | 0.6446512 | 17.54185 | 141484.592 | 95.76 |
| ^1B3g | 3 | 0.8270853 | 22.50614 | 181524.237 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4848659 | 13.19387 | 106415.769 | 98.44 |
| ^3B3g | 2 | 0.6305481 | 17.15809 | 138389.309 | 98.64 |
| ^3B3g | 3 | 0.8213882 | 22.35111 | 180273.864 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7482516 | 20.36096 | 164222.251 | 95.98 |
| ^1Au | 2 | 0.7501297 | 20.41207 | 164634.448 | 95.84 |
| ^1Au | 3 | 0.9205595 | 25.04970 | 202039.447 | 0.87 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7341354 | 19.97684 | 161124.098 | 98.64 |
| ^3Au | 2 | 0.7507094 | 20.42784 | 164761.667 | 98.62 |
| ^3Au | 3 | 0.9240661 | 25.14512 | 202809.072 | 3.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5672241096
2 ^1Ag -198.5575854377
3 ^1Ag -198.5004353699
1 ^3Ag -198.5557749710
2 ^3Ag -198.5209872624
3 ^3Ag -198.4741250197
1 ^1B3u -199.0771026717
2 ^1B3u -198.6546842154
3 ^1B3u -198.5095397381
1 ^3B3u -199.1331911612
2 ^3B3u -198.6710743850
3 ^3B3u -198.5300101266
1 ^1B2u -199.0771026717
2 ^1B2u -198.6546842154
3 ^1B2u -198.5095397381
1 ^3B2u -199.1331911612
2 ^3B2u -198.6710743850
3 ^3B2u -198.5300101266
1 ^1B1g -198.5672241005
2 ^1B1g -198.5022710483
3 ^1B1g -198.5004353713
1 ^3B1g -198.5890640994
2 ^3B1g -198.5209855466
3 ^3B1g -198.5005529220
1 ^1B1u -198.7137065630
2 ^1B1u -198.6384418815
3 ^1B1u -198.5531098123
1 ^3B1u -198.8995002422
2 ^3B1u -198.6757741722
3 ^3B1u -198.6525584478
1 ^1B2g -198.8627046377
2 ^1B2g -198.7420424070
3 ^1B2g -198.5596083593
1 ^3B2g -198.9018277234
2 ^3B2g -198.7561455522
3 ^3B2g -198.5653054766
1 ^1B3g -198.8627046377
2 ^1B3g -198.7420424070
3 ^1B3g -198.5596083593
1 ^3B3g -198.9018277234
2 ^3B3g -198.7561455522
3 ^3B3g -198.5653054766
1 ^1Au -198.6384420063
2 ^1Au -198.6365639015
3 ^1Au -198.4661341853
1 ^3Au -198.6525582340
2 ^3Au -198.6359842461
3 ^3Au -198.4626275115
Total SCF energy: -198.7592750635
Total RSTAR energy: -199.3866936466
Total CC3 energy: -199.4045915495
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6437636 | 17.51770 | 141289.770 | 0.57 |
| ^1Ag | 2 | 0.6623738 | 18.02411 | 145374.239 | 1.65 |
| ^1Ag | 3 | 0.8849804 | 24.08154 | 194230.746 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8327963 | 22.66154 | 182777.659 | 98.79 |
| ^3Ag | 2 | 0.8668047 | 23.58695 | 190241.631 | 98.55 |
| ^3Ag | 3 | 0.9105161 | 24.77640 | 199835.193 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3083342 | 8.39020 | 67671.526 | 95.20 |
| ^1B3u | 2 | 0.7301643 | 19.86878 | 160252.544 | 93.82 |
| ^1B3u | 3 | 0.8719858 | 23.72794 | 191378.758 | 90.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2531336 | 6.88811 | 55556.397 | 98.68 |
| ^3B3u | 2 | 0.7143506 | 19.43847 | 156781.843 | 98.01 |
| ^3B3u | 3 | 0.8522389 | 23.19060 | 187044.822 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3083342 | 8.39020 | 67671.526 | 95.20 |
| ^1B2u | 2 | 0.7301643 | 19.86878 | 160252.544 | 93.82 |
| ^1B2u | 3 | 0.8719858 | 23.72794 | 191378.758 | 90.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2531336 | 6.88811 | 55556.397 | 98.68 |
| ^3B2u | 2 | 0.7143506 | 19.43847 | 156781.843 | 98.01 |
| ^3B2u | 3 | 0.8522389 | 23.19060 | 187044.822 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6437636 | 17.51770 | 141289.775 | 0.34 |
| ^1B1g | 2 | 0.8849807 | 24.08155 | 194230.805 | 94.61 |
| ^1B1g | 3 | 0.8851659 | 24.08659 | 194271.456 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6150831 | 16.73726 | 134995.126 | 1.11 |
| ^3B1g | 2 | 0.8668069 | 23.58701 | 190242.116 | 98.55 |
| ^3B1g | 3 | 0.8855210 | 24.09625 | 194349.404 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6708651 | 18.25517 | 147237.868 | 95.13 |
| ^1B1u | 2 | 0.7486344 | 20.37138 | 164306.267 | 94.72 |
| ^1B1u | 3 | 0.8290819 | 22.56047 | 181962.454 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4886218 | 13.29608 | 107240.093 | 99.26 |
| ^3B1u | 2 | 0.7113226 | 19.35607 | 156117.267 | 97.75 |
| ^3B1u | 3 | 0.7324655 | 19.93140 | 160757.593 | 96.12 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5163299 | 14.05005 | 113321.320 | 88.79 |
| ^1B2g | 2 | 0.6441578 | 17.52842 | 141376.285 | 94.45 |
| ^1B2g | 3 | 0.8267224 | 22.49626 | 181444.602 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4808426 | 13.08439 | 105532.750 | 97.77 |
| ^3B2g | 2 | 0.6308668 | 17.16676 | 138459.249 | 98.20 |
| ^3B2g | 3 | 0.8214591 | 22.35304 | 180289.439 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5163299 | 14.05005 | 113321.320 | 88.79 |
| ^1B3g | 2 | 0.6441578 | 17.52842 | 141376.285 | 94.45 |
| ^1B3g | 3 | 0.8267224 | 22.49626 | 181444.602 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4808426 | 13.08439 | 105532.750 | 97.77 |
| ^3B3g | 2 | 0.6308668 | 17.16676 | 138459.249 | 98.20 |
| ^3B3g | 3 | 0.8214591 | 22.35304 | 180289.439 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7448659 | 20.26883 | 163479.165 | 70.88 |
| ^1Au | 2 | 0.7486366 | 20.37144 | 164306.730 | 94.71 |
| ^1Au | 3 | 0.7685629 | 20.91366 | 168680.057 | 28.71 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7324661 | 19.93142 | 160757.716 | 96.12 |
| ^3Au | 2 | 0.7511046 | 20.43860 | 164848.402 | 98.12 |
| ^3Au | 3 | 0.7693530 | 20.93516 | 168853.454 | 29.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7608279815
2 ^1Ag -198.7422177747
3 ^1Ag -198.5196111482
1 ^3Ag -198.5717952504
2 ^3Ag -198.5377868914
3 ^3Ag -198.4940754059
1 ^1B3u -199.0962573869
2 ^1B3u -198.6744272280
3 ^1B3u -198.5326057600
1 ^3B3u -199.1514579764
2 ^3B3u -198.6902409056
3 ^3B3u -198.5523526264
1 ^1B2u -199.0962573869
2 ^1B2u -198.6744272280
3 ^1B2u -198.5326057600
1 ^3B2u -199.1514579764
2 ^3B2u -198.6902409056
3 ^3B2u -198.5523526264
1 ^1B1g -198.7608279626
2 ^1B1g -198.5196108759
3 ^1B1g -198.5194256585
1 ^3B1g -198.7895084929
2 ^3B1g -198.5377846825
3 ^3B1g -198.5190705008
1 ^1B1u -198.7337264570
2 ^1B1u -198.6559571077
3 ^1B1u -198.5755095995
1 ^3B1u -198.9159697308
2 ^3B1u -198.6932689341
3 ^3B1u -198.6721260536
1 ^1B2g -198.8882616211
2 ^1B2g -198.7604337936
3 ^1B2g -198.5778691063
1 ^3B2g -198.9237489562
2 ^3B2g -198.7737247849
3 ^3B2g -198.5831324171
1 ^1B3g -198.8882616211
2 ^1B3g -198.7604337936
3 ^1B3g -198.5778691063
1 ^3B3g -198.9237489562
2 ^3B3g -198.7737247849
3 ^3B3g -198.5831324171
1 ^1Au -198.6597256596
2 ^1Au -198.6559549975
3 ^1Au -198.6360286505
1 ^3Au -198.6721254943
2 ^3Au -198.6534869594
3 ^3Au -198.6352385983
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 155493.682 40462.770
Date and time (Linux) : Thu Jan 23 07:16:27 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 43 hours 11 minutes 37 seconds
Total wall time used in DALTON: 11 hours 14 minutes 24 seconds
Date and time (Linux) : Thu Jan 23 07:16:27 2020
Host name : nazare014.cluster
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