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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:05:39 2020
Host name : nazare063.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 1.05000000 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 1.0500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
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: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.730809 0.000000 1.000000 0.000000
IC 11.730809 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 43081.34 MHz ( 1.437039 cm-1)
@ Nuclear repulsion energy : 38.571428571429 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 2.43 seconds
Total CPU time used in HERMIT: 2.62 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
-26.394480 -1.977495 -0.759745
Huckel EHT eigenvalues for symmetry : 2
-0.851305
Huckel EHT eigenvalues for symmetry : 3
-0.851305
Huckel EHT eigenvalues for symmetry : 5
-26.395641 -1.375592 -0.467446
Huckel EHT eigenvalues for symmetry : 6
-0.608695
Huckel EHT eigenvalues for symmetry : 7
-0.608695
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:05:40 2020
Host name : nazare063.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -198.394787672 3.36D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995388
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.678947801 7.53D-01 -2.84D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991306
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.696635489 1.71D-01 -1.77D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996442
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.698178083 5.24D-02 -1.54D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994639
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.698303325 7.29D-03 -1.25D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995100
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.698306008 8.81D-04 -2.68D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995048
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.698306058 1.02D-04 -4.97D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995052
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.698306059 1.03D-05 -7.01D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995052
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.698306059 9.93D-07 -6.93D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.698306058509 9.93D-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 -26.39416815 -2.01141248 -0.87806682 0.46065025 0.62412229
1.36869112 1.91014237 2.03496814 2.63809038 4.10000429
4.80922540 5.02966579 5.17936477 5.20351934 6.87699679
10.73910234 11.04533157 11.83638330 11.85174597 14.68897085
14.85934410 15.17091707 15.36824872
2 B3u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742
4.24771320 5.12303149 5.70781068 11.41891400 11.44173259
14.36107642 14.79075871 15.08405393 16.11568403 31.28572851
33.83530205
3 B2u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742
4.24771320 5.12303149 5.70781068 11.41891400 11.44173259
14.36107642 14.79075871 15.08405393 16.11568403 31.28572851
33.83530205
4 B1g 1.36869112 4.10000429 5.17936477 11.04533157 11.83638330
14.85934410 15.17091707 31.15157723
5 B1u -26.39353789 -1.39197132 0.35386082 0.65113396 0.96752909
1.83290387 1.95955517 2.45141948 4.07987942 4.63809146
5.30470863 5.40689364 5.57864814 6.97939553 8.47037640
11.53635703 11.96519729 12.81063825 13.56535489 14.83475186
15.00607213 15.56757211
6 B2g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573
5.20897793 5.61120751 6.94493975 12.37440060 13.92224915
14.34809026 15.27644333 15.87945923 17.20498563 31.72636106
34.36034349
7 B3g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573
5.20897793 5.61120751 6.94493975 12.37440060 13.92224915
14.34809026 15.27644333 15.87945923 17.20498563 31.72636106
34.36034349
8 Au 1.83290387 5.30470863 5.57864814 11.96519729 13.56535489
15.00607213 15.69993944 31.45758284
E(LUMO) : 0.35386082 au (symmetry 5)
- E(HOMO) : -0.57852379 au (symmetry 6)
------------------------------------------
gap : 0.93238460 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.604 0.322
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.698306058509
@ Nuclear repulsion: 38.571428571429
@ Electronic energy: -237.269734629938
@ Final gradient norm: 0.000000992906
Date and time (Linux) : Wed Jan 22 20:05:40 2020
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7084 -0.0084 0.0035 0.0869 -0.0146 0.0000 0.1861
2 F :s 0.0055 0.6194 0.2340 0.0636 -0.0292 0.0000 1.0557
3 F :s -0.0001 0.0060 -0.0228 -0.8698 0.2053 -0.0000 -1.9374
4 F :s -0.0017 -0.0201 0.0228 0.0649 -0.0120 0.0000 1.9639
5 F :s -0.0020 -0.0724 0.1744 3.0622 -0.3819 0.0000 3.1783
6 F :pz -0.0078 -0.1948 0.6521 -0.1332 -0.1744 -0.0000 -0.0989
7 F :pz 0.0039 -0.0125 -0.0036 0.1147 0.5287 0.0000 -0.6272
8 F :pz 0.0045 0.0366 -0.0043 -0.5775 -2.4452 0.0000 2.6671
9 F :pz 0.0018 0.0372 -0.0511 0.2503 1.4826 -0.0000 -0.7975
10 F :dxx -0.0006 0.0006 0.0011 -0.0315 0.0047 -0.0044 -0.0657
11 F :dyy -0.0006 0.0006 0.0011 -0.0315 0.0047 0.0044 -0.0657
12 F :dzz -0.0001 0.0030 -0.0031 -0.0320 0.0072 0.0000 -0.0545
13 F :dxx 0.0010 -0.0030 0.0012 -0.0582 0.0073 -0.0261 -0.1460
14 F :dyy 0.0010 -0.0030 0.0012 -0.0582 0.0073 0.0261 -0.1460
15 F :dzz -0.0009 0.0071 -0.0116 -0.0678 0.0422 -0.0000 -0.1470
16 F :dxx -0.0000 0.0008 -0.0099 -0.5756 0.1548 -0.3270 -1.2424
17 F :dyy -0.0000 0.0008 -0.0099 -0.5756 0.1548 0.3270 -1.2424
18 F :dzz 0.0002 0.0108 -0.0284 -0.5783 0.1282 -0.0000 -0.8309
19 F :fxxz -0.0001 0.0004 -0.0005 0.0034 0.0128 0.0005 -0.0112
20 F :fyyz -0.0001 0.0004 -0.0005 0.0034 0.0128 -0.0005 -0.0112
22 F :fxxz -0.0001 -0.0014 -0.0031 0.0553 0.2618 0.0041 -0.2927
23 F :fyyz -0.0001 -0.0014 -0.0031 0.0553 0.2618 -0.0041 -0.2927
24 F :fzzz -0.0002 -0.0058 0.0024 0.0608 0.2539 -0.0000 -0.2895
25 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 0.0066 -0.0205
26 F :g500 -0.0003 0.0005 -0.0002 -0.0210 0.0038 0.0000 -0.0410
27 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 0.0068 -0.0493
28 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 -0.0066 -0.0205
29 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 -0.0068 -0.0493
30 F :g500 0.0000 0.0008 -0.0007 -0.0104 0.0023 0.0000 -0.0233
Orbital 8 9 10 11 12 13
1 F :s -0.1345 -0.0369 -0.0000 0.0339 0.3999 -0.0000
2 F :s -0.8231 -0.2450 -0.0000 0.3356 0.8337 -0.0000
3 F :s 1.2374 0.5519 0.0000 -0.1500 -5.6743 0.0000
4 F :s -1.6708 -1.9443 -0.0000 -0.3375 9.5748 -0.0000
5 F :s -1.6272 0.2445 0.0000 0.5880 2.8394 -0.0000
6 F :pz -0.4340 0.3566 0.0000 -0.5881 0.0583 0.0000
7 F :pz -1.1164 1.6152 -0.0000 0.1436 -0.3733 0.0000
8 F :pz 5.0796 -5.6941 -0.0000 0.4560 1.4078 -0.0000
9 F :pz -0.9187 0.1491 -0.0000 -0.2120 -0.1542 0.0000
10 F :dxx 0.0407 0.0166 0.0089 0.0310 -0.1714 -0.0729
11 F :dyy 0.0407 0.0166 -0.0089 0.0310 -0.1714 0.0729
12 F :dzz 0.0465 0.0013 0.0000 -0.0863 -0.1663 -0.0000
13 F :dxx 0.0800 0.0059 -0.0052 0.0031 -0.4084 -0.0179
14 F :dyy 0.0800 0.0059 0.0052 0.0031 -0.4084 0.0179
15 F :dzz 0.0918 0.1298 0.0000 -0.0624 -0.5083 0.0000
16 F :dxx 0.4971 -0.1156 -0.0924 -0.3715 -1.4547 0.2177
17 F :dyy 0.4971 -0.1156 0.0924 -0.3715 -1.4547 -0.2177
18 F :dzz 0.9190 0.7799 0.0000 0.2717 -1.5914 0.0000
19 F :fxxz -0.0251 0.0189 0.0273 -0.0097 -0.0049 0.0058
20 F :fyyz -0.0251 0.0189 -0.0273 -0.0097 -0.0049 -0.0058
21 F :fzzz -0.0219 0.0205 0.0000 0.0014 -0.0018 0.0000
22 F :fxxz -0.5352 0.6830 -0.3205 -0.0379 -0.2486 -0.0450
23 F :fyyz -0.5352 0.6830 0.3205 -0.0379 -0.2486 0.0450
24 F :fzzz -0.5435 0.6793 0.0000 0.0315 -0.1461 0.0000
25 F :g500 0.0169 0.0132 0.0076 0.0211 -0.0627 -0.0470
26 F :g500 0.0339 0.0264 0.0000 0.0422 -0.1254 -0.0000
27 F :g500 0.0232 -0.0023 0.0092 -0.0429 -0.1216 -0.0555
28 F :g500 0.0169 0.0132 -0.0076 0.0211 -0.0627 0.0470
29 F :g500 0.0232 -0.0023 -0.0092 -0.0429 -0.1216 0.0555
30 F :g500 0.0112 -0.0115 -0.0000 -0.0485 -0.0601 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582
2 F :px -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599
3 F :px 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906
4 F :px -0.0431 1.0511 -0.0868 -0.6627 0.2093 -0.0000 0.6511
5 F :dxz -0.0038 0.0024 0.0107 0.0022 -0.0758 -0.0000 0.0325
6 F :dxz -0.0067 0.0037 0.0661 0.0108 -0.0215 0.0000 0.0264
7 F :dxz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219
8 F :fxxx -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701
9 F :fxyy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701
10 F :fxzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749
11 F :fxxx -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466
12 F :fxyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466
13 F :fxzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197
14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172
15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172
16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 -0.0000 0.0218
Orbital 8 9 10 11
1 F :px 0.0032 -0.0000 -0.5733 5.2873
2 F :px -0.1307 0.0000 0.2050 -2.5226
3 F :px 0.4099 0.0000 1.2135 -5.7027
4 F :px 0.0072 0.0000 0.0627 -1.0857
5 F :dxz 0.1366 -0.0000 -0.0048 -0.0139
6 F :dxz -0.0435 -0.0000 0.4146 0.1627
7 F :dxz -0.4448 -0.0000 -0.0898 -0.0094
8 F :fxxx 0.0029 -0.0020 -0.0540 0.0287
9 F :fxyy 0.0029 0.0059 -0.0540 0.0287
10 F :fxzz -0.0317 -0.0000 0.1004 0.0981
11 F :fxxx -0.1700 -0.0090 -0.1290 0.5630
12 F :fxyy -0.1700 0.0270 -0.1290 0.5630
13 F :fxzz 0.2513 -0.0000 -0.1953 0.5147
14 F :g500 0.0810 -0.1409 0.1120 -0.0095
15 F :g500 0.0810 0.4228 0.1120 -0.0095
16 F :g500 0.1100 0.0000 -0.2220 -0.0273
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582
2 F :py -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599
3 F :py 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906
4 F :py -0.0431 1.0511 -0.0868 -0.6627 0.2093 0.0000 0.6511
5 F :dyz -0.0038 0.0024 0.0107 0.0022 -0.0758 0.0000 0.0325
6 F :dyz -0.0067 0.0037 0.0661 0.0108 -0.0215 -0.0000 0.0264
7 F :dyz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219
8 F :fxxy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701
9 F :fyyy -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701
10 F :fyzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749
11 F :fxxy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466
12 F :fyyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466
13 F :fyzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197
14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172
15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172
16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 0.0000 0.0218
Orbital 8 9 10 11
1 F :py 0.0032 -0.0000 -0.5733 5.2873
2 F :py -0.1307 0.0000 0.2050 -2.5226
3 F :py 0.4099 0.0000 1.2135 -5.7027
4 F :py 0.0072 0.0000 0.0627 -1.0857
5 F :dyz 0.1366 0.0000 -0.0048 -0.0139
6 F :dyz -0.0435 -0.0000 0.4146 0.1627
7 F :dyz -0.4448 -0.0000 -0.0898 -0.0094
8 F :fxxy 0.0029 0.0059 -0.0540 0.0287
9 F :fyyy 0.0029 -0.0020 -0.0540 0.0287
10 F :fyzz -0.0317 0.0000 0.1004 0.0981
11 F :fxxy -0.1700 0.0270 -0.1290 0.5630
12 F :fyyy -0.1700 -0.0090 -0.1290 0.5630
13 F :fyzz 0.2513 -0.0000 -0.1953 0.5147
14 F :g500 0.0810 0.4228 0.1120 -0.0095
15 F :g500 0.0810 -0.1409 0.1120 -0.0095
16 F :g500 0.1100 0.0000 -0.2220 -0.0273
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0087 -0.0179 0.1459 -0.0059 -0.0000 -0.1794 -0.0404
2 F :dxy 0.0521 0.0104 0.0359 -0.1746 0.0000 3.9186 0.8975
3 F :dxy 0.6540 0.1848 -0.4354 0.0098 -0.0000 0.1043 -0.0077
4 F :fxyz -0.0010 -0.0546 -0.0117 -0.0419 -0.0000 -0.1802 0.7930
5 F :fxyz -0.0082 0.6410 0.0899 0.0982 0.0000 0.0690 -0.3094
6 F :g500 -0.0132 -0.0151 0.0939 -0.0561 -0.2036 -0.5004 -0.1171
7 F :g500 -0.0132 -0.0151 0.0939 -0.0561 0.2036 -0.5004 -0.1171
8 F :g500 -0.0136 -0.0184 0.1110 0.4489 0.0000 -0.4692 -0.0967
Orbital 8
1 F :dxy -3.7828
2 F :dxy 15.3194
3 F :dxy -0.4255
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6394
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7085 -0.0037 0.0059 -0.0319 0.0983 0.0000 0.0914
2 F :s 0.0057 0.6897 -0.2952 -0.2628 0.1204 0.0000 0.4707
3 F :s 0.0001 0.0062 0.1222 0.0550 -1.4413 0.0000 -0.1042
4 F :s -0.0015 0.0137 -0.1559 0.3784 -1.2696 0.0000 -1.5546
5 F :s -0.0018 0.0394 -2.9432 1.0067 13.9040 -0.0000 -2.2711
6 F :pz -0.0076 0.1836 0.3867 0.7149 0.1001 -0.0000 0.7483
7 F :pz 0.0046 -0.0017 0.0532 -0.0638 -0.0360 0.0000 0.0089
8 F :pz 0.0017 -0.0303 -0.0161 0.1092 -0.0591 -0.0000 1.2739
9 F :pz 0.0017 -0.0261 1.9191 -1.4713 -3.9583 0.0000 1.6040
10 F :dxx -0.0005 0.0023 -0.0009 0.0040 -0.0411 -0.0019 -0.0130
11 F :dyy -0.0005 0.0023 -0.0009 0.0040 -0.0411 0.0019 -0.0130
12 F :dzz -0.0002 0.0001 -0.0092 0.0233 -0.0316 -0.0000 -0.0687
13 F :dxx 0.0009 0.0002 -0.0031 0.0138 -0.0957 -0.0401 -0.0484
14 F :dyy 0.0009 0.0002 -0.0031 0.0138 -0.0957 0.0401 -0.0484
15 F :dzz -0.0006 -0.0018 0.0588 -0.0525 -0.1437 0.0000 0.1949
16 F :dxx 0.0001 0.0059 0.1186 0.0156 -1.2747 -0.4387 -0.0270
17 F :dyy 0.0001 0.0059 0.1186 0.0156 -1.2747 0.4387 -0.0270
18 F :dzz 0.0005 -0.0013 -0.1628 0.5008 -0.9793 0.0000 -1.8295
19 F :fxxz -0.0002 0.0000 0.0047 -0.0065 -0.0003 -0.0004 0.0180
20 F :fyyz -0.0002 0.0000 0.0047 -0.0065 -0.0003 0.0004 0.0180
22 F :fxxz 0.0000 0.0012 0.0287 -0.0379 -0.0003 -0.0006 0.0388
23 F :fyyz 0.0000 0.0012 0.0287 -0.0379 -0.0003 0.0006 0.0388
24 F :fzzz 0.0000 0.0021 0.0768 -0.1104 -0.0553 0.0000 0.2775
25 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 0.0093 0.0006
26 F :g500 -0.0003 0.0008 0.0031 -0.0001 -0.0311 0.0000 0.0012
27 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 0.0076 -0.0189
28 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 -0.0093 0.0006
29 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 -0.0076 -0.0189
30 F :g500 -0.0000 0.0001 -0.0071 0.0128 -0.0074 -0.0000 -0.0403
Orbital 8 9 10 11 12
1 F :s -0.2179 -0.0751 0.0219 -0.0000 0.3898
2 F :s -1.2788 -0.3289 0.0420 -0.0000 0.8452
3 F :s 3.0592 0.4004 2.1740 -0.0000 -6.8561
4 F :s -1.7940 5.1299 -4.5121 0.0000 9.9917
5 F :s -13.8188 1.8990 -5.7527 0.0000 9.9723
6 F :pz 0.0636 -0.2108 -0.4081 -0.0000 -0.1533
7 F :pz -0.0139 5.8745 0.7994 -0.0000 0.1771
8 F :pz 0.8075 -26.5073 -1.4269 0.0000 -1.9089
9 F :pz 3.0948 -0.8151 2.0734 -0.0000 -1.7029
10 F :dxx 0.0828 0.0138 0.0177 0.0742 -0.1685
11 F :dyy 0.0828 0.0138 0.0177 -0.0742 -0.1685
12 F :dzz 0.0551 0.0705 -0.0577 -0.0000 -0.1791
13 F :dxx 0.2192 0.0920 0.0436 0.0064 -0.5095
14 F :dyy 0.2192 0.0920 0.0436 -0.0064 -0.5095
15 F :dzz 0.2887 -0.2978 0.6634 -0.0000 -0.5993
16 F :dxx 2.2525 0.4688 1.0069 -0.2303 -2.4019
17 F :dyy 2.2525 0.4688 1.0069 0.2303 -2.4019
18 F :dzz 1.2185 4.5277 -0.7898 -0.0000 -1.6270
19 F :fxxz 0.0000 0.0318 0.0479 0.0104 0.0151
20 F :fyyz 0.0000 0.0318 0.0479 -0.0104 0.0151
21 F :fzzz -0.0049 0.0458 0.0187 0.0000 0.0160
22 F :fxxz -0.0431 2.1120 0.4059 -0.1569 0.2057
23 F :fyyz -0.0431 2.1120 0.4059 0.1569 0.2057
24 F :fzzz 0.0765 1.9764 1.0360 -0.0000 0.0781
25 F :g500 0.0318 0.0026 0.0232 0.0478 -0.0650
26 F :g500 0.0637 0.0053 0.0463 0.0000 -0.1300
27 F :g500 0.0568 0.0127 0.0039 0.0412 -0.1353
28 F :g500 0.0318 0.0026 0.0232 -0.0478 -0.0650
29 F :g500 0.0568 0.0127 0.0039 -0.0412 -0.1353
30 F :g500 0.0150 0.0458 -0.0626 -0.0000 -0.0606
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186
2 F :px -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002
3 F :px 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755
4 F :px 0.0538 -1.8972 -1.3026 -0.2595 -0.0000 1.0655 -0.1451
5 F :dxz 0.0004 -0.0015 0.0043 0.0092 -0.0000 0.0610 0.1367
6 F :dxz 0.0012 -0.0072 0.0402 -0.0819 0.0000 0.0700 0.0567
7 F :dxz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866
8 F :fxxx 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233
9 F :fxyy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233
10 F :fxzz 0.0005 -0.0115 -0.0216 -0.0304 -0.0000 0.0568 -0.0596
11 F :fxxx 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761
12 F :fxyy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761
13 F :fxzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702
14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947
15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947
16 F :g500 0.0002 0.0004 -0.0037 0.0171 -0.0000 0.0230 0.0640
Orbital 8 9 10 11
1 F :px 0.0696 0.0000 0.1887 5.2645
2 F :px 0.5974 0.0000 0.0602 -2.4023
3 F :px -2.3698 -0.0000 -0.6189 -6.0544
4 F :px -0.1726 0.0000 -0.2101 -0.9379
5 F :dxz 0.0991 0.0000 -0.1091 -0.0141
6 F :dxz -0.0553 -0.0000 2.5992 -0.2698
7 F :dxz 1.4169 0.0000 0.6316 -0.1074
8 F :fxxx -0.0179 0.0104 0.0033 0.0408
9 F :fxyy -0.0179 -0.0311 0.0033 0.0408
10 F :fxzz 0.0512 -0.0000 -0.0648 0.0344
11 F :fxxx 0.3249 0.0052 0.0647 0.5887
12 F :fxyy 0.3249 -0.0156 0.0647 0.5887
13 F :fxzz -0.7914 0.0000 -0.2635 0.6679
14 F :g500 0.0523 -0.1478 -0.4554 0.0332
15 F :g500 0.0523 0.4434 -0.4554 0.0332
16 F :g500 0.0422 0.0000 -0.1185 0.0289
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186
2 F :py -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002
3 F :py 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755
4 F :py 0.0538 -1.8972 -1.3026 -0.2595 0.0000 1.0655 -0.1451
5 F :dyz 0.0004 -0.0015 0.0043 0.0092 0.0000 0.0610 0.1367
6 F :dyz 0.0012 -0.0072 0.0402 -0.0819 -0.0000 0.0700 0.0567
7 F :dyz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866
8 F :fxxy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233
9 F :fyyy 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233
10 F :fyzz 0.0005 -0.0115 -0.0216 -0.0304 0.0000 0.0568 -0.0596
11 F :fxxy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761
12 F :fyyy 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761
13 F :fyzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702
14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947
15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947
16 F :g500 0.0002 0.0004 -0.0037 0.0171 0.0000 0.0230 0.0640
Orbital 8 9 10 11
1 F :py 0.0696 0.0000 0.1887 5.2645
2 F :py 0.5974 0.0000 0.0602 -2.4023
3 F :py -2.3698 -0.0000 -0.6189 -6.0544
4 F :py -0.1726 0.0000 -0.2101 -0.9379
5 F :dyz 0.0991 0.0000 -0.1091 -0.0141
6 F :dyz -0.0553 -0.0000 2.5992 -0.2698
7 F :dyz 1.4169 -0.0000 0.6316 -0.1074
8 F :fxxy -0.0179 -0.0311 0.0033 0.0408
9 F :fyyy -0.0179 0.0104 0.0033 0.0408
10 F :fyzz 0.0512 0.0000 -0.0648 0.0344
11 F :fxxy 0.3249 -0.0156 0.0647 0.5887
12 F :fyyy 0.3249 0.0052 0.0647 0.5887
13 F :fyzz -0.7914 0.0000 -0.2635 0.6679
14 F :g500 0.0523 0.4434 -0.4554 0.0332
15 F :g500 0.0523 -0.1478 -0.4554 0.0332
16 F :g500 0.0422 0.0000 -0.1185 0.0289
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0038 -0.1484 0.0648 0.0000 -0.0150 -0.2076 -0.0042
2 F :dxy 0.0802 -0.0129 -0.0066 -0.0000 0.5900 4.0772 0.0528
3 F :dxy 0.8773 0.4606 -0.5323 -0.0000 0.1260 0.1356 -0.1754
4 F :fxyz 0.0009 -0.0208 -0.0672 0.0000 -0.2003 0.0399 -0.8214
5 F :fxyz 0.0013 0.3138 0.8967 -0.0000 -0.1343 0.0089 0.5891
6 F :g500 -0.0186 -0.0957 0.0419 -0.2047 -0.1556 -0.5023 0.0255
7 F :g500 -0.0186 -0.0957 0.0419 0.2047 -0.1556 -0.5023 0.0255
8 F :g500 -0.0153 -0.0824 0.0532 0.0000 0.4128 -0.6021 -0.1865
Orbital 8
1 F :dxy -3.7959
2 F :dxy 15.3463
3 F :dxy -0.4871
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6255
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Wed Jan 22 20:05:40 2020
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3942
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3935
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.2399483860700968
Iter. 1: Coupled cluster CC2 energy : -199.2399162154153203
Iter. 2: Coupled cluster CC2 energy : -199.2433397305501330
Iter. 3: Coupled cluster CC2 energy : -199.2436905247312779
Iter. 4: Coupled cluster CC2 energy : -199.2436185222801441
Iter. 5: Coupled cluster CC2 energy : -199.2436202553012095
Iter. 6: Coupled cluster CC2 energy : -199.2436226479454717
Iter. 7: Coupled cluster CC2 energy : -199.2436226789859290
Iter. 8: Coupled cluster CC2 energy : -199.2436226731290674
CC2 energy converged to within 0.10D-07 is -199.243622673129
Final 2-norm of the CC vector function: 2.03137286D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6983060585
Total MP2 energy: -199.2399483861
Total CC2 energy: -199.2436226731
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8527136717 23.2035193427
2 0.9024877752 24.5579415958
3 0.9655663262 26.2743962814
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.390909001394107
@@ 1 2 -198.341134897927105
@@ 1 3 -198.278056346966196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5857 %
Double Excitation Contribution : 3.4143 %
||T1||/||T2|| : 5.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.687485 |
| 7 7 | 1 1 | 128 | | -0.687485 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038556 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038556 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.040904 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.040904 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.045167 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.045167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6327 %
Double Excitation Contribution : 4.3673 %
||T1||/||T2|| : 4.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.657559 |
| 7 7 | 1 1 | 128 | | 0.657559 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.067147 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.050242 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.050242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5669 %
Double Excitation Contribution : 3.4331 %
||T1||/||T2|| : 5.3036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.928580 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.046320 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.046320 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.050735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.196537
Printed all double excitations greater than 0.037057
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8112752192 22.0759216886
2 0.8378675807 22.7995366563
3 0.9333809405 25.3985873874
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.432347453969328
@@ 1 2 -198.405755092399232
@@ 1 3 -198.310241732585382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.4625 % / 0.5657 %
||T1||/||T2|| : 9.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.657111 |
| 7 7 | 1 1 | 128 | | 0.657111 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.027676 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.020373 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.020373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7642 %
Double Excitation Contribution (+/-): 0.3985 % / 0.8374 %
||T1||/||T2|| : 8.9396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.686575 |
| 7 7 | 1 1 | 128 | | 0.686575 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.033135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7884 %
Double Excitation Contribution (+/-): 0.4212 % / 0.7904 %
||T1||/||T2|| : 9.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.954274 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.023616 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.024055 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.024055 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.029666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022014
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4223634937 11.4930953028
2 0.7071788662 19.2433158342
3 0.9161773515 24.9304539148
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.821259179449811
@@ 2 2 -198.536443806898490
@@ 2 3 -198.327445321677288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1493 %
Double Excitation Contribution : 2.8507 %
||T1||/||T2|| : 5.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.869057 |
| 5 6 | 2 1 | 82 | | 0.454478 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.056258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9674 %
Double Excitation Contribution : 4.0326 %
||T1||/||T2|| : 4.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.434870 |
| 5 6 | 2 1 | 82 | | 0.867134 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.047889 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.041771 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.055755 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.056006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7209 %
Double Excitation Contribution : 5.2791 %
||T1||/||T2|| : 4.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.959409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.053426 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.049113 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.059885 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.091866 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.056187 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.046759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194649
Printed all double excitations greater than 0.045953
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3663783974 9.9696633377
2 0.6896669844 18.7667932884
3 0.8951320841 24.3577830595
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.877244275734398
@@ 2 2 -198.553955688765569
@@ 2 3 -198.348490589015341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution (+/-): 0.2724 % / 0.6377 %
||T1||/||T2|| : 10.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.847935 |
| 5 6 | 2 1 | 82 | | 0.509835 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.026704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5833 %
Double Excitation Contribution (+/-): 0.4662 % / 0.9504 %
||T1||/||T2|| : 8.3419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.489473 |
| 5 6 | 2 1 | 82 | | 0.844736 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.024275 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.024279 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1378 %
Double Excitation Contribution (+/-): 0.6450 % / 1.2172 %
||T1||/||T2|| : 7.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.954946 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.042372 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.029457 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.045485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027292
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4223634937 11.4930953028
2 0.7071788662 19.2433158342
3 0.9161773515 24.9304539148
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.821259179449783
@@ 3 2 -198.536443806898490
@@ 3 3 -198.327445321677288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1493 %
Double Excitation Contribution : 2.8507 %
||T1||/||T2|| : 5.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.869057 |
| 5 7 | 2 1 | 90 | | 0.454478 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.056258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9674 %
Double Excitation Contribution : 4.0326 %
||T1||/||T2|| : 4.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.434870 |
| 5 7 | 2 1 | 90 | | 0.867134 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.041771 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.047889 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.055755 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.056006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7209 %
Double Excitation Contribution : 5.2791 %
||T1||/||T2|| : 4.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.959409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.053426 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.049113 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.046759 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.059885 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.091866 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.056187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194649
Printed all double excitations greater than 0.045953
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3663783974 9.9696633377
2 0.6896669844 18.7667932884
3 0.8951320841 24.3577830595
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.877244275734398
@@ 3 2 -198.553955688765569
@@ 3 3 -198.348490589015341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution (+/-): 0.2724 % / 0.6377 %
||T1||/||T2|| : 10.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.847935 |
| 5 7 | 2 1 | 90 | | 0.509835 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.026704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5833 %
Double Excitation Contribution (+/-): 0.4662 % / 0.9504 %
||T1||/||T2|| : 8.3419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.489473 |
| 5 7 | 2 1 | 90 | | 0.844736 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.024275 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.024279 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1378 %
Double Excitation Contribution (+/-): 0.6450 % / 1.2172 %
||T1||/||T2|| : 7.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.954946 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.042372 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.029457 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.045485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027292
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8527137847 23.2035224165
2 0.8527638026 23.2048834726
3 1.0084550971 27.4414591050
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.390908888431653
@@ 4 2 -198.390858870540143
@@ 4 3 -198.235167576053840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1730 %
Double Excitation Contribution : 3.8270 %
||T1||/||T2|| : 5.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.685808 |
| 7 6 | 1 1 | 55 | | 0.686221 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.042308 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.039348 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042286 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.039326 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.045056 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.045084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3662 %
Double Excitation Contribution : 3.6338 %
||T1||/||T2|| : 5.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.685659 |
| 7 6 | 1 1 | 55 | | -0.685596 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044876 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7108 %
Double Excitation Contribution : 5.2892 %
||T1||/||T2|| : 4.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682234 |
| 3 2 | 1 1 | 17 | | 0.682291 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.066832 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.066826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045997
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8378686804 22.7995665793
2 0.8532886250 23.2191646175
3 1.0012037859 27.2441408905
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.405753992749737
@@ 4 2 -198.390334048104648
@@ 4 3 -198.242418887232162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7642 %
Double Excitation Contribution (+/-): 0.3985 % / 0.8373 %
||T1||/||T2|| : 8.9397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.686576 |
| 7 6 | 1 1 | 55 | | 0.686573 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005130 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004840 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006864 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004721 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005130 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006864 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004721 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004840 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004872 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004872 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007592 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.006863 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.006863 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006552 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006552 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007592 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013021 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.014590 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008005 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007026 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005119 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005584 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009774 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004826 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005602 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007922 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010601 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007706 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009143 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.017302 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008255 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006033 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006994 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.015827 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.008879 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007620 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.015782 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008813 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007687 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006033 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006994 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.017302 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008255 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013021 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.014590 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008006 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007026 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.015783 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008813 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007687 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005119 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005584 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009774 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004826 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.005602 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.008879 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.007922 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.010601 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007706 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009143 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.015827 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007620 |
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006730 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.012973 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.012742 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.020647 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021891 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005481 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006445 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.010278 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007718 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006936 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.005761 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008548 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.004581 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006649 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007580 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.012388 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.009032 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008091 |
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.006730 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.012973 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.012742 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.020647 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021891 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005480 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006445 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.012388 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009032 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008091 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.008312 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004643 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.010278 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007718 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006936 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | -0.005761 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008548 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.004581 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006649 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007579 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.008313 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.004447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6319 %
Double Excitation Contribution (+/-): 0.4340 % / 0.9341 %
||T1||/||T2|| : 8.4909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.693818 |
| 7 6 | 1 1 | 55 | | 0.693819 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005220 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004830 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007092 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004830 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005220 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007092 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004830 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004830 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.005368 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.005368 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007983 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.008356 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.008356 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.007120 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.007120 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007983 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013765 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.015098 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008242 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007095 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005215 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005693 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009971 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004919 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005710 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008104 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010840 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007874 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009340 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020281 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008492 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006145 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007118 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.017283 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009642 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007463 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.016507 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009190 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007841 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.006145 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007118 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020281 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008492 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013765 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.015098 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008242 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007095 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.016507 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009190 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007841 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005215 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005693 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.009971 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004919 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.005710 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009642 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.008104 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.010840 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.007874 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.009340 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017283 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007463 |
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006958 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.013586 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.013392 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.021470 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022723 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005619 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006609 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.011009 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007885 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006865 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.005955 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008812 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.004744 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006869 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007802 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.013106 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009407 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008334 |
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006958 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013586 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.013392 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.021470 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022723 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005619 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006609 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.013106 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009407 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008334 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.010210 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004799 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.011009 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007885 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006865 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | 0.005955 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.008812 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | 0.004744 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.006869 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007802 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.010210 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004799 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005619 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.005620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.004679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0094 %
Double Excitation Contribution (+/-): 0.6895 % / 1.3011 %
||T1||/||T2|| : 7.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.686521 |
| 3 2 | 1 1 | 17 | | 0.686663 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.031576 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.031567 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.034000 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.033990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028218
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7021870557 19.1074817602
2 0.7079565630 19.2644780395
3 0.8514543792 23.1692522485
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.541435617419779
@@ 5 2 -198.535666110138010
@@ 5 3 -198.392168293970315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2600 %
Double Excitation Contribution : 3.7400 %
||T1||/||T2|| : 5.0733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.691515 |
| 3 7 | 1 1 | 129 | | -0.691515 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.046193 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046193 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060981 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.060981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9961 %
Double Excitation Contribution : 4.0039 %
||T1||/||T2|| : 4.8965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.636915 |
| 3 7 | 1 1 | 129 | | 0.636915 |
| 5 1 | 1 2 | 29 | | 0.314118 |
| 5 1 | 2 2 | 30 | | 0.206108 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.049051 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.049051 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056808 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046274 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046274 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.056808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5187 %
Double Excitation Contribution : 3.4813 %
||T1||/||T2|| : 5.2654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.242633 |
| 3 7 | 1 1 | 129 | | -0.242633 |
| 5 1 | 1 2 | 29 | | 0.891595 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.072755 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.038978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037316
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6684952712 18.1906816666
2 0.6830529265 18.5868156195
3 0.6904687292 18.7886098747
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.575127401951505
@@ 5 2 -198.560569746602397
@@ 5 3 -198.553153943946910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8853 %
Double Excitation Contribution (+/-): 0.4228 % / 0.6920 %
||T1||/||T2|| : 9.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.661959 |
| 3 7 | 1 1 | 129 | | 0.661959 |
| 5 1 | 1 2 | 29 | | -0.214374 |
| 5 1 | 2 2 | 30 | | -0.204127 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.023064 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.023064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3059 %
Double Excitation Contribution (+/-): 0.2362 % / 0.4579 %
||T1||/||T2|| : 11.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.210319 |
| 3 7 | 1 1 | 129 | | 0.210319 |
| 5 1 | 1 2 | 29 | | 0.796289 |
| 5 1 | 2 2 | 30 | | 0.507971 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.005629 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.005909 |
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.004891 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.004754 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004128 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005016 |
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.003408 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007346 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.004370 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.008397 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.008397 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004764 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007044 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.006515 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003868 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003868 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014397 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.004180 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003342 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.005268 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004245 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.004891 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.004754 |
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.003408 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011413 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.013459 |
| 6 1 2 1 | 3 2 1 2 | 59 29 | (+) 4063 | -0.003482 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.004416 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007576 |
| 6 1 2 1 | 4 3 1 2 | 60 30 | (+) 4207 | -0.004179 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007199 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007454 |
| 7 1 3 1 | 14 2 1 1 | 85 2 | (-) 228 | -0.003486 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.007667 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003558 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (+) 4090 | -0.003839 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004235 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.009641 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006613 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003597 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004023 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | -0.004004 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.007667 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003558 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (+) 4105 | -0.003839 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004235 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.009641 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006613 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003597 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004023 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | -0.004004 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.004526 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007295 |
| 3 1 7 1 | 15 2 1 2 | 143 29 | (-) 4147 | -0.003601 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | 0.004580 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | 0.004580 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007711 |
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004331 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003472 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.003759 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.004872 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004400 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003520 |
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.004835 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004696 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.004296 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.010784 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005931 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.005695 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004400 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003520 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.006582 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004696 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.004296 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.010784 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005931 |
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.004835 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.004872 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.005695 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.012333 |
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.004917 |
| 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | -0.004343 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.006816 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007182 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003351 |
| 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003480 |
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.003972 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.012333 |
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.004917 |
| 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | -0.004343 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.006816 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007182 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003351 |
| 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003480 |
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.003972 |
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.006582 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.003759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.003333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7109 %
Double Excitation Contribution (+/-): 0.4288 % / 0.8604 %
||T1||/||T2|| : 8.7505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.698622 |
| 3 7 | 1 1 | 129 | | 0.698622 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.023025 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.023025 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.024797 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.024797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022708
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6030832259 16.4107293699
2 0.7242251066 19.7071676306
3 0.7828659649 21.3028665548
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.640539447253559
@@ 6 2 -198.519397566515266
@@ 6 3 -198.460756708264626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1126 %
Double Excitation Contribution : 3.8874 %
||T1||/||T2|| : 4.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.966142 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.063683 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.046429 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.054804 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.044742 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.046651 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.040642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8963 %
Double Excitation Contribution : 4.1037 %
||T1||/||T2|| : 4.8341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.860762 |
| 5 2 | 2 1 | 32 | | 0.436854 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.047337 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.076436 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.047553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1117 %
Double Excitation Contribution : 3.8883 %
||T1||/||T2|| : 4.9718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.954123 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062739 |
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | -0.039446 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.056427 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.047952 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.046551 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.040985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.196073
Printed all double excitations greater than 0.039437
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5902888346 16.0625762721
2 0.6772255232 18.4282439084
3 0.7786506078 21.1881608530
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.653333838569125
@@ 6 2 -198.566397149935170
@@ 6 3 -198.464972065372081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6727 %
Double Excitation Contribution (+/-): 0.4511 % / 0.8763 %
||T1||/||T2|| : 8.6220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.978530 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031762 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029741 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.024446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8263 %
Double Excitation Contribution (+/-): 0.3232 % / 0.8505 %
||T1||/||T2|| : 9.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.846724 |
| 5 2 | 2 1 | 32 | | 0.504627 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.021862 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.023247 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.035999 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.021888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.4698 % / 0.9339 %
||T1||/||T2|| : 8.3807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.975836 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031524 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.029783 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.027239 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.024387 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.023799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023696
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6030832259 16.4107293699
2 0.7242251066 19.7071676306
3 0.7828659649 21.3028665548
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.640539447253559
@@ 7 2 -198.519397566515266
@@ 7 3 -198.460756708264626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1126 %
Double Excitation Contribution : 3.8874 %
||T1||/||T2|| : 4.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.966142 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.063683 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.046429 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.054804 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.040642 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.046651 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.044742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8963 %
Double Excitation Contribution : 4.1037 %
||T1||/||T2|| : 4.8341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.860762 |
| 5 3 | 2 1 | 40 | | 0.436854 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.047337 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.076436 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.047553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1117 %
Double Excitation Contribution : 3.8883 %
||T1||/||T2|| : 4.9718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.954123 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062739 |
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | -0.039446 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.047952 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.056427 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.040985 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.046551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.196073
Printed all double excitations greater than 0.039437
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5902888346 16.0625762721
2 0.6772255232 18.4282439084
3 0.7786506078 21.1881608530
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.653333838569125
@@ 7 2 -198.566397149935142
@@ 7 3 -198.464972065372081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6727 %
Double Excitation Contribution (+/-): 0.4511 % / 0.8763 %
||T1||/||T2|| : 8.6220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.978530 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031762 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029741 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.024446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8263 %
Double Excitation Contribution (+/-): 0.3232 % / 0.8505 %
||T1||/||T2|| : 9.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.846724 |
| 5 3 | 2 1 | 40 | | 0.504627 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.021862 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.023247 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.035999 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.021888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.4698 % / 0.9339 %
||T1||/||T2|| : 8.3807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.975836 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031524 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.029783 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.024387 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.027239 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.023799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023696
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7021863053 19.1074613400
2 0.7048962944 19.1812038956
3 1.1594348060 31.5498259731
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.541436367847638
@@ 8 2 -198.538726378710663
@@ 8 3 -198.084187867106408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2601 %
Double Excitation Contribution : 3.7399 %
||T1||/||T2|| : 5.0733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.691521 |
| 3 6 | 1 1 | 55 | | 0.691509 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046194 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3831 %
Double Excitation Contribution : 3.6169 %
||T1||/||T2|| : 5.1622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.691767 |
| 3 6 | 1 1 | 55 | | -0.691763 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046218 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6627 %
Double Excitation Contribution : 5.3373 %
||T1||/||T2|| : 4.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.686129 |
| 7 2 | 1 1 | 17 | | 0.686028 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.066291 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.066300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194590
Printed all double excitations greater than 0.046205
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6904696039 18.7886336764
2 0.7055150178 19.1980402141
3 1.1524194089 31.3589273072
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.553153069252147
@@ 8 2 -198.538107655373153
@@ 8 3 -198.091203264205717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7109 %
Double Excitation Contribution (+/-): 0.4288 % / 0.8603 %
||T1||/||T2|| : 8.7507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.698593 |
| 3 6 | 1 1 | 55 | | 0.698650 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023028 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.023025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6211 %
Double Excitation Contribution (+/-): 0.4544 % / 0.9245 %
||T1||/||T2|| : 8.4570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699799 |
| 3 6 | 1 1 | 55 | | -0.699752 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009019 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009019 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.007058 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.007058 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023386 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.023387 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006714 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006126 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005774 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.014003 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.006125 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005773 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.014003 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.005445 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.006165 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.005445 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.006165 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006714 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009541 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.007839 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004817 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004817 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006450 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007839 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.009542 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007950 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007950 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009644 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.008382 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008452 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.013640 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.010773 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008556 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006909 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006935 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016157 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008409 |
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004854 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.010772 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.013641 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006909 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006935 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008556 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.008382 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.008452 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008279 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009645 |
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | -0.006124 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.014144 |
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.004896 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.022148 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005711 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005255 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004882 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007269 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004882 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004955 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.004925 |
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.006124 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.014144 |
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.004896 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.022149 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005711 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005254 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007268 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004882 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004882 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004955 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.006450 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.014360 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007262 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005382 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008104 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005580 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009179 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007302 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.010313 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007327 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007600 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.018034 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.007712 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005188 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006138 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016156 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.016620 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008409 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006653 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017228 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008279 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007828 |
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004854 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005188 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006138 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.018035 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007712 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.014361 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007262 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.017229 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007828 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005382 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008104 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005581 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009179 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007303 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.010314 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007328 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007601 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.016621 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.004697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0094 %
Double Excitation Contribution (+/-): 0.6796 % / 1.3110 %
||T1||/||T2|| : 7.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.696970 |
| 7 2 | 1 1 | 17 | | 0.696951 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.031030 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.033567 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.031031 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.033569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028218
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.2436226731290674
Iter. 1: Coupled cluster CCSD energy : -199.2360577903739909
Iter. 2: Coupled cluster CCSD energy : -199.2420099621894849
Iter. 3: Coupled cluster CCSD energy : -199.2426800943159719
Iter. 4: Coupled cluster CCSD energy : -199.2426896899454505
Iter. 5: Coupled cluster CCSD energy : -199.2427095476499517
Iter. 6: Coupled cluster CCSD energy : -199.2427038030484709
Iter. 7: Coupled cluster CCSD energy : -199.2427031839056042
Iter. 8: Coupled cluster CCSD energy : -199.2427029857035734
Iter. 9: Coupled cluster CCSD energy : -199.2427028979170416
Iter. 10: Coupled cluster CCSD energy : -199.2427028897675712
CCSD energy converged to within 0.10D-07 is -199.242702889768
Final 2-norm of the CC vector function: 4.88402984D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6983060585
Total RSTAR energy: -199.2436226731
Total CCSD energy: -199.2427028898
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8587579446 23.3679923744
2 0.9144803302 24.8842756183
3 0.9701232877 26.3983975133
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.383944945146851
@@ 1 2 -198.328222559537721
@@ 1 3 -198.272579602042015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3349 %
Double Excitation Contribution : 3.6651 %
||T1||/||T2|| : 5.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.682369 |
| 7 7 | 1 1 | 128 | | -0.682369 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040447 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040447 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.040891 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.040891 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.042725 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.042725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0550 %
Double Excitation Contribution : 4.9450 %
||T1||/||T2|| : 4.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.265683 |
| 6 6 | 1 1 | 113 | | 0.643966 |
| 7 7 | 1 1 | 128 | | 0.643966 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.057563 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.056094 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.056094 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.046315 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.046315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4488 %
Double Excitation Contribution : 3.5512 %
||T1||/||T2|| : 5.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.911842 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.041901 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.041901 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037689
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8148333030 22.1727420748
2 0.8438825034 22.9632110276
3 0.9359514467 25.4685344177
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.427869586775785
@@ 1 2 -198.398820386386035
@@ 1 3 -198.306751443078099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0917 %
Double Excitation Contribution (+/-): 0.3919 % / 0.5165 %
||T1||/||T2|| : 10.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.211975 |
| 3 3 | 1 1 | 70 | | -0.211975 |
| 6 6 | 1 1 | 113 | | 0.647817 |
| 7 7 | 1 1 | 128 | | 0.647817 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.025134 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.019716 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.019716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9188 %
Double Excitation Contribution (+/-): 0.2888 % / 0.7925 %
||T1||/||T2|| : 9.5649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.680903 |
| 7 7 | 1 1 | 128 | | 0.680903 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.031505 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | 0.021013 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8700 %
Double Excitation Contribution (+/-): 0.3156 % / 0.8143 %
||T1||/||T2|| : 9.3541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.952496 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.022231 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.022231 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021260
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4231953631 11.5157316209
2 0.7151698946 19.4607627776
3 0.9250516519 25.1719359143
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.819507526678592
@@ 2 2 -198.527532995160442
@@ 2 3 -198.317651237851777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7792 %
Double Excitation Contribution : 3.2208 %
||T1||/||T2|| : 5.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.859043 |
| 5 6 | 2 1 | 82 | | 0.468651 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.040769 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.059305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9722 %
Double Excitation Contribution : 4.0278 %
||T1||/||T2|| : 4.8813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.453781 |
| 5 6 | 2 1 | 82 | | 0.854543 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.046683 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.043208 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.059453 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.060449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4638 %
Double Excitation Contribution : 5.5362 %
||T1||/||T2|| : 4.1307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.953785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.050033 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.047998 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.075591 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.103901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194385
Printed all double excitations greater than 0.047058
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3647855548 9.9263198848
2 0.6966122731 18.9557842084
3 0.9021412735 24.5485128041
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.877917335007339
@@ 2 2 -198.546090616679834
@@ 2 3 -198.340561616295219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0217 %
Double Excitation Contribution (+/-): 0.2248 % / 0.7535 %
||T1||/||T2|| : 10.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.838815 |
| 5 6 | 2 1 | 82 | | 0.523430 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.028170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6997 %
Double Excitation Contribution (+/-): 0.3484 % / 0.9519 %
||T1||/||T2|| : 8.7125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.506182 |
| 5 6 | 2 1 | 82 | | 0.830314 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.024416 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.027363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1714 %
Double Excitation Contribution (+/-): 0.5168 % / 1.3118 %
||T1||/||T2|| : 7.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.945409 |
| 1 2 | 2 1 | 32 | | -0.202055 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.027116 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.038743 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.037915 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.052480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027045
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4231953631 11.5157316209
2 0.7151698946 19.4607627776
3 0.9250516519 25.1719359143
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.819507526678564
@@ 3 2 -198.527532995160442
@@ 3 3 -198.317651237851805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7792 %
Double Excitation Contribution : 3.2208 %
||T1||/||T2|| : 5.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.859043 |
| 5 7 | 2 1 | 90 | | 0.468651 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.040769 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.059305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9722 %
Double Excitation Contribution : 4.0278 %
||T1||/||T2|| : 4.8813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.453781 |
| 5 7 | 2 1 | 90 | | 0.854543 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.043208 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.046683 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.059453 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.060449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4638 %
Double Excitation Contribution : 5.5362 %
||T1||/||T2|| : 4.1307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.953785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.050033 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.047998 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.075591 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.103901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194385
Printed all double excitations greater than 0.047058
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3647855548 9.9263198848
2 0.6966122731 18.9557842084
3 0.9021412735 24.5485128041
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.877917335007311
@@ 3 2 -198.546090616679805
@@ 3 3 -198.340561616295219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0217 %
Double Excitation Contribution (+/-): 0.2248 % / 0.7535 %
||T1||/||T2|| : 10.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.838815 |
| 5 7 | 2 1 | 90 | | 0.523430 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.028170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6997 %
Double Excitation Contribution (+/-): 0.3484 % / 0.9519 %
||T1||/||T2|| : 8.7125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.506182 |
| 5 7 | 2 1 | 90 | | 0.830314 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.024416 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.027363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1714 %
Double Excitation Contribution (+/-): 0.5168 % / 1.3118 %
||T1||/||T2|| : 7.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.945409 |
| 1 3 | 2 1 | 40 | | -0.202055 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.038743 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.027116 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.037915 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.052480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027045
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8587582184 23.3679998239
2 0.8600811702 23.4039991744
3 1.0165124465 27.6607107351
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.383944671382920
@@ 4 2 -198.382621719555800
@@ 4 3 -198.226190443298975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8515 %
Double Excitation Contribution : 4.1485 %
||T1||/||T2|| : 4.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.680654 |
| 7 6 | 1 1 | 55 | | 0.680656 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.042671 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042671 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.042618 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.042618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195808
Printed all double excitations greater than 0.040736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5587 %
Double Excitation Contribution : 3.4413 %
||T1||/||T2|| : 5.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.681588 |
| 7 6 | 1 1 | 55 | | -0.681583 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.042517 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.042517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9229 %
Double Excitation Contribution : 10.0771 %
||T1||/||T2|| : 2.9872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.662686 |
| 3 2 | 1 1 | 17 | | 0.662347 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.146123 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.098437 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.098437 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.071834 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.071877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189655
Printed all double excitations greater than 0.063489
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8438788451 22.9631114817
2 0.8590354943 23.3755448848
3 1.0115405474 27.5254184786
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.398824044631681
@@ 4 2 -198.383667395488970
@@ 4 3 -198.231162342390746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9187 %
Double Excitation Contribution (+/-): 0.2887 % / 0.7925 %
||T1||/||T2|| : 9.5647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.680902 |
| 7 6 | 1 1 | 55 | | 0.680901 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021015 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6348 %
Double Excitation Contribution (+/-): 0.3085 % / 1.0566 %
||T1||/||T2|| : 8.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.689173 |
| 7 6 | 1 1 | 55 | | 0.689173 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005481 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004735 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.004747 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004735 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005481 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004747 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004735 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004735 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005236 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | 0.005236 |
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.022459 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.022420 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.022421 |
| 8 5 6 6 | 2 10 1 1 | 82 90 | (-) 10406 | -0.012743 |
| 8 5 6 6 | 3 10 1 1 | 83 90 | (-) 10407 | -0.005805 |
| 8 5 6 6 | 2 11 1 1 | 82 91 | (-) 10522 | -0.005805 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006189 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.005185 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.005185 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.006189 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.010721 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.013927 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006701 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006782 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005599 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005119 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.011030 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006290 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007219 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011084 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006338 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008149 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020341 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008909 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005021 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006640 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.015751 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007816 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007308 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.004862 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.016180 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007985 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008174 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005021 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.006640 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020341 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008909 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.010721 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.013928 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.006701 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.006782 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.004862 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.016180 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.007985 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.008174 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005599 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005119 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.011030 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006290 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.007816 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.007219 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011084 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.006339 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.008149 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.015751 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007308 |
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.005038 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.012216 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.013126 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.018117 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.021590 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.004836 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006611 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.007770 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.006087 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.005687 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007384 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006192 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006143 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.010904 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.007971 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008058 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.012216 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.013126 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018117 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021590 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004836 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006611 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.010904 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007971 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008058 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.007848 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.007770 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006087 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005687 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.007384 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.006192 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.006143 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.007848 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005793 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.005793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.004674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0927 %
Double Excitation Contribution (+/-): 0.5645 % / 1.3429 %
||T1||/||T2|| : 7.1714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.680230 |
| 3 2 | 1 1 | 17 | | 0.680379 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.029687 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.029681 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.028493 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.038720 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.028488 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.038713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027621
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7090958360 19.2954792349
2 0.7184054335 19.5488062690
3 0.8552669984 23.2729988959
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.533607053773011
@@ 5 2 -198.524297456287456
@@ 5 3 -198.387435891355778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3733 %
Double Excitation Contribution : 3.6267 %
||T1||/||T2|| : 5.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.691231 |
| 3 7 | 1 1 | 129 | | -0.691231 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.044631 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.044631 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056374 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.041031 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.056374 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.041031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2039 %
Double Excitation Contribution : 3.7961 %
||T1||/||T2|| : 5.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.628364 |
| 3 7 | 1 1 | 129 | | 0.628364 |
| 5 1 | 1 2 | 29 | | 0.339789 |
| 5 1 | 2 2 | 30 | | 0.219976 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.045177 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.045177 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.050360 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.050360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1860 %
Double Excitation Contribution : 3.8140 %
||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 | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.269574 |
| 3 7 | 1 1 | 129 | | -0.269574 |
| 5 1 | 1 2 | 29 | | 0.872582 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.077516 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.045123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039059
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6689036159 18.2017932926
2 0.6794360251 18.4883947241
3 0.6965659060 18.9545224958
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.573799273833231
@@ 5 2 -198.563266864702911
@@ 5 3 -198.546136983764200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.2444 % / 0.6527 %
||T1||/||T2|| : 10.5108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.503396 |
| 3 7 | 1 1 | 129 | | 0.503396 |
| 5 1 | 1 2 | 29 | | -0.534996 |
| 5 1 | 2 2 | 30 | | -0.416744 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.020667 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.020667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1020 %
Double Excitation Contribution (+/-): 0.2973 % / 0.6007 %
||T1||/||T2|| : 10.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.496648 |
| 3 7 | 1 1 | 129 | | 0.496648 |
| 5 1 | 1 2 | 29 | | 0.593511 |
| 5 1 | 2 2 | 30 | | 0.356555 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.004155 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.005137 |
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.007143 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004631 |
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.006130 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005635 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.012658 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.012658 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005102 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004189 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.010539 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.010539 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012460 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.003907 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004301 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.004663 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004281 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.007143 |
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.006130 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007994 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.009143 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006953 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004853 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006180 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.006732 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.009264 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006468 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.006732 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.009264 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006468 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008216 |
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | 0.004224 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005271 |
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004010 |
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | 0.006464 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.009236 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.009787 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | 0.004935 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.005701 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.006610 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.005912 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.004661 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.004608 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.005994 |
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.006540 |
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.005605 |
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.004208 |
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.005006 |
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.005043 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.004634 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.008845 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005311 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.012374 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.005701 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.006610 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.005912 |
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.006464 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.012363 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.004408 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.005006 |
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.005043 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.004478 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.004208 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | 0.004661 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.004608 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.005994 |
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.006540 |
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.005605 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.004634 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.008845 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005311 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.009787 |
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.004935 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.012374 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | 0.004824 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.005114 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.006270 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.005212 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.018125 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.006558 |
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005948 |
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.004420 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.006646 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.005518 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004058 |
| 1 5 6 6 | 1 2 1 1 | 82 82 | (-) 29784 | -0.004125 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | 0.004824 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.005114 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.006270 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.005212 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.018125 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.006558 |
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005948 |
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.004420 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.006646 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.005518 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004058 |
| 1 5 7 7 | 1 2 1 1 | 90 90 | (-) 44176 | -0.004125 |
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | -0.004224 |
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.012363 |
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.004408 |
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.004478 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.009236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.003791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8438 %
Double Excitation Contribution (+/-): 0.3201 % / 0.8361 %
||T1||/||T2|| : 9.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.698181 |
| 3 7 | 1 1 | 129 | | 0.698181 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022615 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.022615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021505
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6105150305 16.6129590604
2 0.7175457028 19.5254118067
3 0.7910231430 21.5248346644
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.632187859284187
@@ 6 2 -198.525157186982256
@@ 6 3 -198.451679746719662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1793 %
Double Excitation Contribution : 3.8207 %
||T1||/||T2|| : 5.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.964772 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.061590 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.041945 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.056702 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.042096 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8033 %
Double Excitation Contribution : 6.1967 %
||T1||/||T2|| : 3.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.837633 |
| 5 2 | 2 1 | 32 | | 0.456424 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.075074 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.062516 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.094744 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.062535 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.063795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193704
Printed all double excitations greater than 0.049786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2626 %
Double Excitation Contribution : 3.7374 %
||T1||/||T2|| : 5.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.952913 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.059693 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.056315 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.044224 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.043956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038665
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5965350375 16.2325440996
2 0.6734846435 18.3264493944
3 0.7852944758 21.3689496996
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.646167852285174
@@ 6 2 -198.569218246243423
@@ 6 3 -198.457408413943682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7984 %
Double Excitation Contribution (+/-): 0.3424 % / 0.8592 %
||T1||/||T2|| : 9.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.976440 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031150 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.025656 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.024695 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.023940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5740 %
Double Excitation Contribution (+/-): 0.2510 % / 1.1749 %
||T1||/||T2|| : 8.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.831941 |
| 5 2 | 2 1 | 32 | | 0.522828 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.029625 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.043815 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.027321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7258 %
Double Excitation Contribution (+/-): 0.3530 % / 0.9212 %
||T1||/||T2|| : 8.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.973471 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.030013 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.025628 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.026793 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.022729 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.023942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022576
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6105150305 16.6129590604
2 0.7175457028 19.5254118067
3 0.7910231430 21.5248346644
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.632187859284159
@@ 7 2 -198.525157186982256
@@ 7 3 -198.451679746719634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1793 %
Double Excitation Contribution : 3.8207 %
||T1||/||T2|| : 5.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.964772 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.061590 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.041945 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.056702 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044624 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.042096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8033 %
Double Excitation Contribution : 6.1967 %
||T1||/||T2|| : 3.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.837633 |
| 5 3 | 2 1 | 40 | | 0.456424 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.075074 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.062516 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.094744 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.062535 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.063795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193704
Printed all double excitations greater than 0.049786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2626 %
Double Excitation Contribution : 3.7374 %
||T1||/||T2|| : 5.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.952913 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.059693 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.044224 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.056315 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.043956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038665
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5965350375 16.2325440996
2 0.6734846435 18.3264493944
3 0.7852944758 21.3689496996
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.646167852285174
@@ 7 2 -198.569218246243423
@@ 7 3 -198.457408413943654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7984 %
Double Excitation Contribution (+/-): 0.3424 % / 0.8592 %
||T1||/||T2|| : 9.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.976440 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031150 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.025656 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.024695 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.023940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5740 %
Double Excitation Contribution (+/-): 0.2510 % / 1.1749 %
||T1||/||T2|| : 8.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.831941 |
| 5 3 | 2 1 | 40 | | 0.522828 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.029625 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.043815 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.027321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7258 %
Double Excitation Contribution (+/-): 0.3530 % / 0.9212 %
||T1||/||T2|| : 8.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.973471 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.030013 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.025628 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.022729 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.026793 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.023942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022576
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7090956380 19.2954738459
2 0.7119308441 19.3726237289
3 1.1696822444 31.8286729565
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.533607251814686
@@ 8 2 -198.530772045696608
@@ 8 3 -198.073020645347839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3732 %
Double Excitation Contribution : 3.6268 %
||T1||/||T2|| : 5.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.691231 |
| 3 6 | 1 1 | 55 | | 0.691231 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.044632 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5050 %
Double Excitation Contribution : 3.4950 %
||T1||/||T2|| : 5.2547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.691510 |
| 3 6 | 1 1 | 55 | | -0.691510 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.044624 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196474
Printed all double excitations greater than 0.037390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3957 %
Double Excitation Contribution : 5.6043 %
||T1||/||T2|| : 4.1041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.684429 |
| 7 2 | 1 1 | 17 | | 0.684355 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.073710 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.073718 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.052462 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.052467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047347
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6965621187 18.9544194385
2 0.7123582207 19.3842532389
3 1.1602309586 31.5714903879
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.546140771052677
@@ 8 2 -198.530344669056888
@@ 8 3 -198.082471931125752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8437 %
Double Excitation Contribution (+/-): 0.3201 % / 0.8362 %
||T1||/||T2|| : 9.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.698183 |
| 3 6 | 1 1 | 55 | | 0.698182 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.022620 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7713 %
Double Excitation Contribution (+/-): 0.3402 % / 0.8885 %
||T1||/||T2|| : 8.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699536 |
| 3 6 | 1 1 | 55 | | -0.699536 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.022670 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0463 %
Double Excitation Contribution (+/-): 0.5295 % / 2.4241 %
||T1||/||T2|| : 5.7320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.692793 |
| 7 2 | 1 1 | 17 | | 0.692788 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.037089 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.037089 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.049506 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.036666 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.036221 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.049506 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.036221 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.036666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034373
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.2427028897675712
Iter. 1: Coupled cluster CC3 energy : -199.2581551683779253
Iter. 2: Coupled cluster CC3 energy : -199.2576781080869068
Iter. 3: Coupled cluster CC3 energy : -199.2579803621987651
Iter. 4: Coupled cluster CC3 energy : -199.2580149092498800
Iter. 5: Coupled cluster CC3 energy : -199.2580023552647219
Iter. 6: Coupled cluster CC3 energy : -199.2580040373009638
Iter. 7: Coupled cluster CC3 energy : -199.2580038049882774
Iter. 8: Coupled cluster CC3 energy : -199.2580037053895410
Iter. 9: Coupled cluster CC3 energy : -199.2580036966873251
CC3 energy converged to within 0.10D-07 is -199.258003696687
Final 2-norm of the CC vector function: 7.06040881D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6983060585
Total RSTAR energy: -199.2427028898
Total CC3 energy: -199.2580036967
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.970123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8484842376 23.0884305866
2 0.8746321597 23.7999517394
3 0.8773738581 23.8745571483
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.409519459043111
@@ 1 2 -198.383371537007889
@@ 1 3 -198.380629838594615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9018 %
Double Excitation Contribution : 42.0982 %
||T1||/||T2|| : 1.1728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.531138 |
| 7 7 | 1 1 | 128 | | -0.531138 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.260351 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.331669 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.260351 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.331669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.152186
Printed all double excitations greater than 0.129766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9559 %
Double Excitation Contribution : 45.0441 %
||T1||/||T2|| : 1.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.511128 |
| 7 7 | 1 1 | 128 | | -0.511128 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.288980 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.329109 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.288980 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.329109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.148264
Printed all double excitations greater than 0.134230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2057 %
Double Excitation Contribution : 79.7943 %
||T1||/||T2|| : 0.5032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.153785 |
| 6 6 | 1 1 | 113 | | -0.280347 |
| 7 7 | 1 1 | 128 | | -0.280347 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.370052 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.456150 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.370052 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.456150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.089902
Printed all double excitations greater than 0.178655
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= 0.877374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849805 23.124372
2 0.876343 23.846497
3 0.879733 23.938763
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= 0.879733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849779 23.123654
2 0.876304 23.845438
3 0.879686 23.937466
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.378317994801108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.2847 %
Double Excitation Contribution : 36.7153 %
||T1||/||T2|| : 1.3129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.555068 |
| 7 7 | 1 1 | 128 | | -0.555068 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.239569 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.308357 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.239569 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.308357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.159103
Printed all double excitations greater than 0.121186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3247 %
Double Excitation Contribution : 50.6753 %
||T1||/||T2|| : 0.9866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.483620 |
| 7 7 | 1 1 | 128 | | -0.483620 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.306307 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.352424 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.306307 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.352424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.140463
Printed all double excitations greater than 0.142373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2534 %
Double Excitation Contribution : 77.7466 %
||T1||/||T2|| : 0.5350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.094621 |
| 5 5 | 1 1 | 85 | | -0.154421 |
| 6 6 | 1 1 | 113 | | -0.296176 |
| 7 7 | 1 1 | 128 | | -0.296176 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.363818 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.450456 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.363818 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.450456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.094347
Printed all double excitations greater than 0.176348
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= 0.876304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849817 23.124696
2 0.876360 23.846977
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.381643377250612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4667 %
Double Excitation Contribution : 36.5333 %
||T1||/||T2|| : 1.3180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.555855 |
| 7 7 | 1 1 | 128 | | -0.555855 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.238857 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.307526 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.238857 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.307526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.159332
Printed all double excitations greater than 0.120886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1330 %
Double Excitation Contribution : 50.8670 %
||T1||/||T2|| : 0.9828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.482660 |
| 7 7 | 1 1 | 128 | | -0.482660 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.306904 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.353177 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.306904 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.353177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.140190
Printed all double excitations greater than 0.142642
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.849817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850151 23.133790
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850149 23.133719
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.407855141569826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.9076 %
Double Excitation Contribution : 35.0924 %
||T1||/||T2|| : 1.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.562086 |
| 7 7 | 1 1 | 128 | | -0.562086 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.233037 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.300926 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.233037 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.300926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.161131
Printed all double excitations greater than 0.118478
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.935951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8176926874 22.2505498836
2 0.8458754561 23.0174420306
3 0.9354646865 25.4552889994
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.440311009247665
@@ 1 2 -198.412128240553130
@@ 1 3 -198.322539010181742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.5216 % / 0.6266 %
||T1||/||T2|| : 9.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.211330 |
| 3 3 | 1 1 | 70 | | -0.211330 |
| 6 6 | 1 1 | 113 | | 0.646913 |
| 7 7 | 1 1 | 128 | | 0.646913 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031630 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021979 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6139 %
Double Excitation Contribution (+/-): 0.3708 % / 1.0152 %
||T1||/||T2|| : 8.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.679818 |
| 7 7 | 1 1 | 128 | | 0.679818 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5347 %
Double Excitation Contribution (+/-): 0.4165 % / 1.0488 %
||T1||/||T2|| : 8.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951594 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.024511 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.027699 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.027699 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.034302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024210
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= 0.935465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817691 22.250509
2 0.845874 23.017397
3 0.935463 25.455252
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.322540363260231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.5216 % / 0.6266 %
||T1||/||T2|| : 9.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.211330 |
| 3 3 | 1 1 | 70 | | -0.211330 |
| 6 6 | 1 1 | 113 | | 0.646913 |
| 7 7 | 1 1 | 128 | | 0.646913 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031630 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021979 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6139 %
Double Excitation Contribution (+/-): 0.3708 % / 1.0152 %
||T1||/||T2|| : 8.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.679818 |
| 7 7 | 1 1 | 128 | | 0.679818 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5347 %
Double Excitation Contribution (+/-): 0.4165 % / 1.0488 %
||T1||/||T2|| : 8.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951594 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.024511 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.027699 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.027699 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.034302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024210
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= 0.845874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817557 22.246845
2 0.845754 23.014149
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= 0.845754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817556 22.246836
2 0.845754 23.014138
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.412249661408396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8579 %
Double Excitation Contribution (+/-): 0.5179 % / 0.6242 %
||T1||/||T2|| : 9.3037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.211274 |
| 3 3 | 1 1 | 70 | | -0.211274 |
| 6 6 | 1 1 | 113 | | 0.646962 |
| 7 7 | 1 1 | 128 | | 0.646962 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031434 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021943 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6219 %
Double Excitation Contribution (+/-): 0.3688 % / 1.0093 %
||T1||/||T2|| : 8.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.679867 |
| 7 7 | 1 1 | 128 | | 0.679867 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.038982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023478
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817520 22.245841
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.440484060327975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8597 %
Double Excitation Contribution (+/-): 0.5169 % / 0.6234 %
||T1||/||T2|| : 9.3110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.211253 |
| 3 3 | 1 1 | 70 | | -0.211253 |
| 6 6 | 1 1 | 113 | | 0.646978 |
| 7 7 | 1 1 | 128 | | 0.646978 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031384 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021930 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021357
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.925052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4225232979 11.4974437968
2 0.7144656652 19.4415997214
3 0.9223356841 25.0980306705
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.835480398786785
@@ 2 2 -198.543538031459093
@@ 2 3 -198.335668012592862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1447 %
Double Excitation Contribution : 3.8553 %
||T1||/||T2|| : 4.9938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.853884 |
| 5 6 | 2 1 | 82 | | 0.471286 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.047135 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066949 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5725 %
Double Excitation Contribution : 5.4275 %
||T1||/||T2|| : 4.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.455813 |
| 5 6 | 2 1 | 82 | | 0.845362 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.063277 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.049916 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.048709 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.050907 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077196 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.067717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0734 %
Double Excitation Contribution : 7.9266 %
||T1||/||T2|| : 3.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.943430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.060130 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.059204 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.101725 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.128602 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.061211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191910
Printed all double excitations greater than 0.056308
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= 0.922336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422524 11.497453
2 0.714462 19.441488
3 0.922331 25.097891
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.335673157340125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1447 %
Double Excitation Contribution : 3.8553 %
||T1||/||T2|| : 4.9938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.853890 |
| 5 6 | 2 1 | 82 | | 0.471276 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.047135 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066950 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5726 %
Double Excitation Contribution : 5.4274 %
||T1||/||T2|| : 4.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.455795 |
| 5 6 | 2 1 | 82 | | 0.845372 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.063276 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.049915 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.048709 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.050906 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077196 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0734 %
Double Excitation Contribution : 7.9266 %
||T1||/||T2|| : 3.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.943431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.060130 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.059204 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.101725 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.128602 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.061211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191910
Printed all double excitations greater than 0.056308
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= 0.714462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422632 11.500409
2 0.714378 19.439207
Converged root to diff. 0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.543625979723487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1726 %
Double Excitation Contribution : 3.8274 %
||T1||/||T2|| : 5.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.854387 |
| 5 6 | 2 1 | 82 | | 0.470684 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.046907 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066688 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6677 %
Double Excitation Contribution : 5.3323 %
||T1||/||T2|| : 4.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.455012 |
| 5 6 | 2 1 | 82 | | 0.846368 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.061993 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.049124 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.047893 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.050448 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.075884 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.067507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194595
Printed all double excitations greater than 0.046183
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422787 11.504624
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422787 11.504624
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 -198.835216543436701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2072 %
Double Excitation Contribution : 3.7928 %
||T1||/||T2|| : 5.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.854974 |
| 5 6 | 2 1 | 82 | | 0.470001 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.046609 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066351 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038950
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.902141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3644562289 9.9173584737
2 0.6965241775 18.9533870059
3 0.9000678922 24.4920932285
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.893547467737761
@@ 2 2 -198.561479519171286
@@ 2 3 -198.357935804533099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8232 %
Double Excitation Contribution (+/-): 0.2668 % / 0.9100 %
||T1||/||T2|| : 9.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.835204 |
| 5 6 | 2 1 | 82 | | 0.527231 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031781 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2192 %
Double Excitation Contribution (+/-): 0.4843 % / 1.2965 %
||T1||/||T2|| : 7.4265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.510916 |
| 5 6 | 2 1 | 82 | | 0.824569 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027086 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033091 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.027910 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029123 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3148 %
Double Excitation Contribution (+/-): 0.7600 % / 1.9252 %
||T1||/||T2|| : 6.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.944621 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.035860 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.047309 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.050984 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.065020 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.036504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032773
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= 0.900068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364455 9.917323
2 0.696516 18.953170
3 0.900058 24.491827
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.357945591015437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8232 %
Double Excitation Contribution (+/-): 0.2668 % / 0.9100 %
||T1||/||T2|| : 9.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.835210 |
| 5 6 | 2 1 | 82 | | 0.527222 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031781 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2191 %
Double Excitation Contribution (+/-): 0.4843 % / 1.2966 %
||T1||/||T2|| : 7.4265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.510903 |
| 5 6 | 2 1 | 82 | | 0.824579 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027086 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033091 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.027909 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029122 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3148 %
Double Excitation Contribution (+/-): 0.7600 % / 1.9252 %
||T1||/||T2|| : 6.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.944623 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.035860 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.047309 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.050984 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.065020 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.036504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032773
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= 0.696516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364573 9.920523
2 0.696385 18.949587
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= 0.696385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364572 9.920521
2 0.696384 18.949575
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.561619611941438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8321 %
Double Excitation Contribution (+/-): 0.2649 % / 0.9030 %
||T1||/||T2|| : 9.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.835617 |
| 5 6 | 2 1 | 82 | | 0.526671 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031650 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2510 %
Double Excitation Contribution (+/-): 0.4750 % / 1.2739 %
||T1||/||T2|| : 7.4951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.510116 |
| 5 6 | 2 1 | 82 | | 0.825299 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026488 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.032454 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.027515 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.028567 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026450
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364765 9.925761
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364765 9.925763
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 -198.893238601535984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8447 %
Double Excitation Contribution (+/-): 0.2623 % / 0.8930 %
||T1||/||T2|| : 9.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.836175 |
| 5 6 | 2 1 | 82 | | 0.525922 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031467 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021497
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.925052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4225232979 11.4974437968
2 0.7144656652 19.4415997214
3 0.9223356841 25.0980306705
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.835480398786814
@@ 3 2 -198.543538031459121
@@ 3 3 -198.335668012592862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1447 %
Double Excitation Contribution : 3.8553 %
||T1||/||T2|| : 4.9938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.853884 |
| 5 7 | 2 1 | 90 | | 0.471286 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.047135 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066949 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5725 %
Double Excitation Contribution : 5.4275 %
||T1||/||T2|| : 4.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.455813 |
| 5 7 | 2 1 | 90 | | 0.845362 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.048709 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.049916 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.050907 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.063277 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077196 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.067717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0734 %
Double Excitation Contribution : 7.9266 %
||T1||/||T2|| : 3.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.943430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.060130 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.059204 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.101725 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.128602 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.061211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191910
Printed all double excitations greater than 0.056308
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= 0.922336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422524 11.497453
2 0.714462 19.441488
3 0.922331 25.097891
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.335673157340096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1447 %
Double Excitation Contribution : 3.8553 %
||T1||/||T2|| : 4.9938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.853890 |
| 5 7 | 2 1 | 90 | | 0.471276 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.047135 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066950 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5726 %
Double Excitation Contribution : 5.4274 %
||T1||/||T2|| : 4.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.455795 |
| 5 7 | 2 1 | 90 | | 0.845372 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.048709 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.049915 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.050906 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.063276 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077196 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0734 %
Double Excitation Contribution : 7.9266 %
||T1||/||T2|| : 3.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.943431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.060130 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.059204 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.101725 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.128602 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.061211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191910
Printed all double excitations greater than 0.056308
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= 0.714462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422632 11.500409
2 0.714378 19.439207
Converged root to diff. 0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.543625979723487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1726 %
Double Excitation Contribution : 3.8274 %
||T1||/||T2|| : 5.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.854387 |
| 5 7 | 2 1 | 90 | | 0.470684 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.046907 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066688 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6677 %
Double Excitation Contribution : 5.3323 %
||T1||/||T2|| : 4.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.455012 |
| 5 7 | 2 1 | 90 | | 0.846368 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.047893 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.049124 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.050448 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.061993 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.075884 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.067507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194595
Printed all double excitations greater than 0.046183
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422787 11.504624
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422787 11.504624
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 -198.835216543436701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2072 %
Double Excitation Contribution : 3.7928 %
||T1||/||T2|| : 5.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.854974 |
| 5 7 | 2 1 | 90 | | 0.470001 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.046609 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066351 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038950
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.902141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3644562289 9.9173584737
2 0.6965241775 18.9533870059
3 0.9000678922 24.4920932285
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.893547467737790
@@ 3 2 -198.561479519171314
@@ 3 3 -198.357935804533099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8232 %
Double Excitation Contribution (+/-): 0.2668 % / 0.9100 %
||T1||/||T2|| : 9.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.835204 |
| 5 7 | 2 1 | 90 | | 0.527231 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031781 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2192 %
Double Excitation Contribution (+/-): 0.4843 % / 1.2965 %
||T1||/||T2|| : 7.4265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.510916 |
| 5 7 | 2 1 | 90 | | 0.824569 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.027910 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033091 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029123 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027086 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3148 %
Double Excitation Contribution (+/-): 0.7600 % / 1.9252 %
||T1||/||T2|| : 6.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.944621 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.047309 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.035860 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.050984 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.065020 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.036504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032773
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= 0.900068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364455 9.917323
2 0.696516 18.953170
3 0.900058 24.491827
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.357945591015408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8232 %
Double Excitation Contribution (+/-): 0.2668 % / 0.9100 %
||T1||/||T2|| : 9.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.835210 |
| 5 7 | 2 1 | 90 | | 0.527222 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031781 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2191 %
Double Excitation Contribution (+/-): 0.4843 % / 1.2966 %
||T1||/||T2|| : 7.4265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.510903 |
| 5 7 | 2 1 | 90 | | 0.824579 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.027909 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033091 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029122 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027086 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3148 %
Double Excitation Contribution (+/-): 0.7600 % / 1.9252 %
||T1||/||T2|| : 6.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.944623 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.047309 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.035860 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.050984 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.065020 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.036504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032773
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= 0.696516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364573 9.920523
2 0.696385 18.949587
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= 0.696385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364572 9.920521
2 0.696384 18.949575
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.561619611941438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8321 %
Double Excitation Contribution (+/-): 0.2649 % / 0.9030 %
||T1||/||T2|| : 9.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.835617 |
| 5 7 | 2 1 | 90 | | 0.526671 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031650 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2510 %
Double Excitation Contribution (+/-): 0.4750 % / 1.2739 %
||T1||/||T2|| : 7.4951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.510116 |
| 5 7 | 2 1 | 90 | | 0.825299 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.027515 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.032454 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.028567 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026488 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026450
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364765 9.925761
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364765 9.925763
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 -198.893238601536012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8447 %
Double Excitation Contribution (+/-): 0.2623 % / 0.8930 %
||T1||/||T2|| : 9.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.836175 |
| 5 7 | 2 1 | 90 | | 0.525922 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031467 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021497
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.016512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8477229131 23.0677138924
2 0.8617985299 23.4507309091
3 0.8738216461 23.7778965418
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.410280783571693
@@ 4 2 -198.396205166772774
@@ 4 3 -198.384182050633370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9660 %
Double Excitation Contribution : 53.0340 %
||T1||/||T2|| : 0.9411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.478459 |
| 7 6 | 1 1 | 55 | | 0.478459 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.502143 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.318175 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.318175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.137063
Printed all double excitations greater than 0.145649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5761 %
Double Excitation Contribution : 4.4239 %
||T1||/||T2|| : 4.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.678159 |
| 7 6 | 1 1 | 55 | | -0.678159 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.045081 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.045081 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.045081 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.045081 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.047658 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.047658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3511 %
Double Excitation Contribution : 50.6489 %
||T1||/||T2|| : 0.9871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.484655 |
| 7 6 | 1 1 | 55 | | 0.484655 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.515779 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.291987 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.291986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.140501
Printed all double excitations greater than 0.142336
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= 0.873822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849851 23.125629
2 0.861612 23.445644
3 0.876412 23.848384
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= 0.876412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849819 23.124754
2 0.861617 23.445779
3 0.876363 23.847055
Converged root to diff. 0.000049 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.381640506776364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0320 %
Double Excitation Contribution : 43.9680 %
||T1||/||T2|| : 1.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.522289 |
| 7 6 | 1 1 | 55 | | 0.522289 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.448876 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.288985 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.288985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.149709
Printed all double excitations greater than 0.132617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6185 %
Double Excitation Contribution : 4.3815 %
||T1||/||T2|| : 4.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.678336 |
| 7 6 | 1 1 | 55 | | -0.678336 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044672 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044672 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.044672 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.044672 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.047507 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.047507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195569
Printed all double excitations greater than 0.041864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.6434 %
Double Excitation Contribution : 59.3566 %
||T1||/||T2|| : 0.8275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.438975 |
| 7 6 | 1 1 | 55 | | 0.438975 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.558211 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.321232 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.321232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.127504
Printed all double excitations greater than 0.154086
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= 0.861617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850005 23.129820
2 0.861600 23.445316
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.396404165949946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9195 %
Double Excitation Contribution : 43.0805 %
||T1||/||T2|| : 1.1494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.526385 |
| 7 6 | 1 1 | 55 | | 0.526385 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.443408 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.285929 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.285929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.150890
Printed all double excitations greater than 0.131272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6219 %
Double Excitation Contribution : 4.3781 %
||T1||/||T2|| : 4.6734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.678349 |
| 7 6 | 1 1 | 55 | | -0.678349 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044645 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044645 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.044645 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.044645 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.047494 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.047494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041848
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850149 23.133730
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850147 23.133685
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.407856404897331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5997 %
Double Excitation Contribution : 42.4003 %
||T1||/||T2|| : 1.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.529494 |
| 7 6 | 1 1 | 55 | | 0.529494 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.439147 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.283573 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.283573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.151789
Printed all double excitations greater than 0.130231
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.011541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8191341075 22.2897729180
2 0.8459825875 23.0203572231
3 0.8657742767 23.5589164832
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.438869589212516
@@ 4 2 -198.412021109199685
@@ 4 3 -198.392229419958539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4839 %
Double Excitation Contribution (+/-): 0.6150 % / 72.9011 %
||T1||/||T2|| : 0.6002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.359948 |
| 7 6 | 1 1 | 55 | | -0.359948 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.623558 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.375054 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.375054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.102925
Printed all double excitations greater than 0.171483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6067 %
Double Excitation Contribution (+/-): 0.3727 % / 1.0206 %
||T1||/||T2|| : 8.4127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.679787 |
| 7 6 | 1 1 | 55 | | 0.679787 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005720 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005278 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005253 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004953 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005720 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005253 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004953 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005278 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005548 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004864 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005492 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005492 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005548 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004864 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006531 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004817 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004817 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006531 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013538 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.016614 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007128 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007154 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006058 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006175 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012632 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004739 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006689 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009106 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013208 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007492 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009513 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.021184 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009112 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005352 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007018 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018230 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007580 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007754 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.006174 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.018604 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008262 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008434 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005352 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007018 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.021184 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009112 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013538 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.016614 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007128 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007154 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.006174 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.018604 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008262 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008434 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006058 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006175 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012632 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004739 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006689 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007580 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009106 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013208 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007492 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009513 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.018230 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007754 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.013564 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.014619 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019826 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.023543 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.004947 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006780 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008873 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006690 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006063 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007673 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006407 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006643 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.012086 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008393 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008163 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013564 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.014619 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019826 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.023543 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004947 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006780 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.012086 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008393 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008163 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.006881 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008873 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006690 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006063 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007673 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006407 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006643 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.006881 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005667 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.004721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2551 %
Double Excitation Contribution (+/-): 0.4332 % / 3.3117 %
||T1||/||T2|| : 5.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.679321 |
| 7 6 | 1 1 | 55 | | 0.679321 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.119348 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.056575 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.056575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038703
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= 0.865774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824020 22.422717
2 0.845779 23.014823
3 0.866170 23.569679
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= 0.866170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824007 22.422379
2 0.845781 23.014859
3 0.866169 23.569668
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.391834324193411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0194 %
Double Excitation Contribution (+/-): 0.5888 % / 67.3918 %
||T1||/||T2|| : 0.6863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.395703 |
| 7 6 | 1 1 | 55 | | -0.395703 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.596308 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.361838 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.361838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.113171
Printed all double excitations greater than 0.164901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6202 %
Double Excitation Contribution (+/-): 0.3692 % / 1.0106 %
||T1||/||T2|| : 8.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.679866 |
| 7 6 | 1 1 | 55 | | 0.679866 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005709 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005265 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005220 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004940 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005709 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005220 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004940 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005265 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005524 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004846 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005481 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005481 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005524 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004846 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006511 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004808 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004808 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006511 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013387 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.016465 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007114 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007145 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006036 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006146 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012580 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004721 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006671 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009012 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013098 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007439 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009449 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020986 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009100 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005346 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007009 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018041 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007569 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007744 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.006119 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.018452 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008245 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008424 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005346 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007009 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.020986 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009100 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013387 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.016465 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007114 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007145 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.006119 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.018452 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008245 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008424 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006036 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006146 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012580 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004721 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006671 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007569 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009012 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013098 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007439 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009449 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.018041 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007744 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.013503 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.014558 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019759 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.023469 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.004949 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006779 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008786 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006672 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006057 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007658 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006401 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006612 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.011989 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008371 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008153 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013503 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.014558 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019759 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.023469 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004949 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006779 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.011989 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008371 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008153 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.006845 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008786 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006672 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006057 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007658 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006401 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006612 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.006845 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005601 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.004699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6679 %
Double Excitation Contribution (+/-): 0.4322 % / 3.8999 %
||T1||/||T2|| : 4.6993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.677080 |
| 7 6 | 1 1 | 55 | | 0.677080 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.132963 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.065483 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.065483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041628
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= 0.845781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824651 22.439893
2 0.845757 23.014219
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.412246695266816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8602 %
Double Excitation Contribution (+/-): 0.5849 % / 66.5549 %
||T1||/||T2|| : 0.6996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.400860 |
| 7 6 | 1 1 | 55 | | -0.400860 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.592158 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.359745 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.359745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.114648
Printed all double excitations greater than 0.163878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6218 %
Double Excitation Contribution (+/-): 0.3688 % / 1.0094 %
||T1||/||T2|| : 8.4593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.679876 |
| 7 6 | 1 1 | 55 | | 0.679876 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005707 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005263 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005214 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004938 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005707 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005214 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004938 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005263 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005521 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004844 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005479 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005479 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005521 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004844 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006507 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004806 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004806 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006507 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013371 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.016448 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007111 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007144 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006033 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006142 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012573 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004718 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006669 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009002 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013086 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007433 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009441 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020965 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009098 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005344 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007007 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018021 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007565 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007742 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.006114 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.018435 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008241 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008423 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005344 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007007 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.020965 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009098 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013371 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.016448 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007111 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007144 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.006114 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.018435 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008241 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008423 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006033 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006142 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012573 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004718 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006669 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007565 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009002 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013086 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007433 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009441 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.018021 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007742 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.013495 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.014551 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019750 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.023459 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.004949 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006778 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008776 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006667 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006056 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007653 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006399 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006607 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.011978 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008366 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008152 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013495 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.014551 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019750 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.023459 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004949 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006778 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.011978 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008366 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008152 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.006839 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008776 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006667 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006056 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007653 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006399 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006607 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.006839 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005593 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.004696
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825308 22.457784
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825294 22.457404
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.432709267009699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7303 %
Double Excitation Contribution (+/-): 0.5810 % / 65.6887 %
||T1||/||T2|| : 0.7134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.406116 |
| 7 6 | 1 1 | 55 | | -0.406116 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.587834 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.357557 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.357557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.116156
Printed all double excitations greater than 0.162812
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.855267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7106794377 19.3385712304
2 0.7204558367 19.6046005790
3 0.8517764744 23.1780169060
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.547324258950169
@@ 5 2 -198.537547859979242
@@ 5 3 -198.406227222283349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3515 %
Double Excitation Contribution : 4.6485 %
||T1||/||T2|| : 4.5291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.687474 |
| 3 7 | 1 1 | 129 | | -0.687474 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050162 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.050162 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066638 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.048125 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066638 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1088 %
Double Excitation Contribution : 4.8912 %
||T1||/||T2|| : 4.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.619708 |
| 3 7 | 1 1 | 129 | | 0.619708 |
| 5 1 | 1 2 | 29 | | 0.352450 |
| 5 1 | 2 2 | 30 | | 0.224388 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050983 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050983 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060032 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045744 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045744 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1231 %
Double Excitation Contribution : 4.8769 %
||T1||/||T2|| : 4.4164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.265061 |
| 3 7 | 1 1 | 129 | | -0.265061 |
| 5 1 | 1 2 | 29 | | 0.868927 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.086727 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.050716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195062
Printed all double excitations greater than 0.044167
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= 0.851776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710672 19.338377
2 0.720448 19.604396
3 0.851775 23.177985
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 -198.406228407306600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3515 %
Double Excitation Contribution : 4.6485 %
||T1||/||T2|| : 4.5291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.687474 |
| 3 7 | 1 1 | 129 | | -0.687474 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050162 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.050162 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066638 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.048125 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066638 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1088 %
Double Excitation Contribution : 4.8912 %
||T1||/||T2|| : 4.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.619721 |
| 3 7 | 1 1 | 129 | | 0.619721 |
| 5 1 | 1 2 | 29 | | 0.352409 |
| 5 1 | 2 2 | 30 | | 0.224382 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050983 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050983 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060033 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045745 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045745 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1232 %
Double Excitation Contribution : 4.8768 %
||T1||/||T2|| : 4.4165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.265050 |
| 3 7 | 1 1 | 129 | | -0.265050 |
| 5 1 | 1 2 | 29 | | 0.868933 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.086727 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.050716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195062
Printed all double excitations greater than 0.044167
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= 0.720448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710519 19.334198
2 0.720286 19.599981
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= 0.720286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710518 19.334190
2 0.720286 19.599972
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.537717953465290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3936 %
Double Excitation Contribution : 4.6064 %
||T1||/||T2|| : 4.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.687629 |
| 3 7 | 1 1 | 129 | | -0.687629 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050003 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.050003 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066183 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.047812 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066183 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.047812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195339
Printed all double excitations greater than 0.042925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1536 %
Double Excitation Contribution : 4.8464 %
||T1||/||T2|| : 4.4310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.620351 |
| 3 7 | 1 1 | 129 | | 0.620351 |
| 5 1 | 1 2 | 29 | | 0.351210 |
| 5 1 | 2 2 | 30 | | 0.223820 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050815 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050815 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.059615 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045334 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045334 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.059615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044029
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710508 19.333906
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.547495694318854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3963 %
Double Excitation Contribution : 4.6037 %
||T1||/||T2|| : 4.5521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.687640 |
| 3 7 | 1 1 | 129 | | -0.687640 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.049993 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.049993 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066150 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.047797 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066150 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.047797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042913
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.696566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6704152845 18.2429278857
2 0.6805116196 18.5176631409
3 0.6983457250 19.0029538355
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.587588412225159
@@ 5 2 -198.577492077063795
@@ 5 3 -198.559657971646516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9580 %
Double Excitation Contribution (+/-): 0.2677 % / 0.7742 %
||T1||/||T2|| : 9.7454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.430126 |
| 3 7 | 1 1 | 129 | | 0.430126 |
| 5 1 | 1 2 | 29 | | -0.617180 |
| 5 1 | 2 2 | 30 | | -0.465632 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021582 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8495 %
Double Excitation Contribution (+/-): 0.4000 % / 0.7505 %
||T1||/||T2|| : 9.2691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.541178 |
| 3 7 | 1 1 | 129 | | 0.541178 |
| 5 1 | 1 2 | 29 | | 0.534158 |
| 5 1 | 2 2 | 30 | | 0.312300 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021465 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5111 %
Double Excitation Contribution (+/-): 0.4127 % / 1.0762 %
||T1||/||T2|| : 8.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.696935 |
| 3 7 | 1 1 | 129 | | 0.696935 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.025330 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.025330 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.025758 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.025758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024404
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= 0.698346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670417 18.242984
2 0.680515 18.517752
3 0.698352 19.003118
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.559651953856132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9582 %
Double Excitation Contribution (+/-): 0.2677 % / 0.7741 %
||T1||/||T2|| : 9.7461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.429954 |
| 3 7 | 1 1 | 129 | | 0.429954 |
| 5 1 | 1 2 | 29 | | -0.617350 |
| 5 1 | 2 2 | 30 | | -0.465731 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021578 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8493 %
Double Excitation Contribution (+/-): 0.4001 % / 0.7506 %
||T1||/||T2|| : 9.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.541303 |
| 3 7 | 1 1 | 129 | | 0.541303 |
| 5 1 | 1 2 | 29 | | 0.533977 |
| 5 1 | 2 2 | 30 | | 0.312164 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021467 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5111 %
Double Excitation Contribution (+/-): 0.4127 % / 1.0762 %
||T1||/||T2|| : 8.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.696935 |
| 3 7 | 1 1 | 129 | | 0.696935 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.025330 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.025330 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.025758 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.025758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024404
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= 0.680515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670415 18.242922
2 0.680505 18.517496
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.577498204423165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9578 %
Double Excitation Contribution (+/-): 0.2680 % / 0.7742 %
||T1||/||T2|| : 9.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.431120 |
| 3 7 | 1 1 | 129 | | 0.431120 |
| 5 1 | 1 2 | 29 | | -0.616210 |
| 5 1 | 2 2 | 30 | | -0.465049 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021602 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8511 %
Double Excitation Contribution (+/-): 0.3992 % / 0.7497 %
||T1||/||T2|| : 9.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.540467 |
| 3 7 | 1 1 | 129 | | 0.540467 |
| 5 1 | 1 2 | 29 | | 0.535191 |
| 5 1 | 2 2 | 30 | | 0.313065 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021444 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021437
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670403 18.242604
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.587600324095234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9578 %
Double Excitation Contribution (+/-): 0.2680 % / 0.7742 %
||T1||/||T2|| : 9.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.431120 |
| 3 7 | 1 1 | 129 | | 0.431120 |
| 5 1 | 1 2 | 29 | | -0.616210 |
| 5 1 | 2 2 | 30 | | -0.465049 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021602 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020417
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.791023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6112105786 16.6318858878
2 0.7128955257 19.3988740506
3 0.7919149260 21.5491013131
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.646793118077085
@@ 6 2 -198.545108171014562
@@ 6 3 -198.466088770684621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0760 %
Double Excitation Contribution : 4.9240 %
||T1||/||T2|| : 4.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.959581 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069364 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044908 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049792 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068955 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053335 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053536 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2609 %
Double Excitation Contribution : 8.7391 %
||T1||/||T2|| : 3.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.824356 |
| 5 2 | 2 1 | 32 | | 0.455909 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.099106 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.081170 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.116050 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.076798 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.084798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0638 %
Double Excitation Contribution : 4.9362 %
||T1||/||T2|| : 4.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.947962 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.051088 |
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066797 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.068203 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.055648 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.052972 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.046147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044435
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= 0.791915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611212 16.631936
2 0.712895 19.398854
3 0.791917 21.549150
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.466086968478521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0760 %
Double Excitation Contribution : 4.9240 %
||T1||/||T2|| : 4.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.959581 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069364 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044908 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049792 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068955 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053335 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053536 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2609 %
Double Excitation Contribution : 8.7391 %
||T1||/||T2|| : 3.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.824356 |
| 5 2 | 2 1 | 32 | | 0.455909 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.099106 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.081170 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.116050 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.076798 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.084798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0638 %
Double Excitation Contribution : 4.9362 %
||T1||/||T2|| : 4.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.947962 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.051088 |
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066797 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.068203 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.055648 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.052972 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.046147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044435
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= 0.712895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611117 16.629338
2 0.712992 19.401511
Converged root to diff. -0.000098 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.545011260626097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1023 %
Double Excitation Contribution : 4.8977 %
||T1||/||T2|| : 4.4066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.959720 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069234 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044790 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049588 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068630 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053025 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053299 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3067 %
Double Excitation Contribution : 8.6933 %
||T1||/||T2|| : 3.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.824642 |
| 5 2 | 2 1 | 32 | | 0.455858 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.098722 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.080914 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.115767 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.076642 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.084300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191109
Printed all double excitations greater than 0.058969
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611006 16.626330
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611006 16.626324
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 -198.646997511905312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1348 %
Double Excitation Contribution : 4.8652 %
||T1||/||T2|| : 4.4220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.959881 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069069 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044641 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049338 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068227 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.052639 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053010 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044114
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.785294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5980998479 16.2751247572
2 0.6705027510 18.2453079707
3 0.7868065986 21.4100966533
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.659903848785092
@@ 6 2 -198.587500945708570
@@ 6 3 -198.471197098094194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.4505 % / 1.1161 %
||T1||/||T2|| : 7.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974612 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.035137 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029148 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030418 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027302 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.3156 % / 1.6503 %
||T1||/||T2|| : 7.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.827562 |
| 5 2 | 2 1 | 32 | | 0.525967 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.039858 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054066 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | (-) 3446 | 0.028752 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036455 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.029456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3154 %
Double Excitation Contribution (+/-): 0.4677 % / 1.2169 %
||T1||/||T2|| : 7.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.972102 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033630 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.028744 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.032816 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.028502 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.028667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
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= 0.786807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598106 16.275287
2 0.670504 18.245347
3 0.786812 21.410255
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.471191265345993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.4505 % / 1.1161 %
||T1||/||T2|| : 7.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974612 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.035137 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029148 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030418 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027302 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.3156 % / 1.6503 %
||T1||/||T2|| : 7.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.827562 |
| 5 2 | 2 1 | 32 | | 0.525968 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.039858 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054066 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | (-) 3446 | 0.028752 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036455 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.029456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3154 %
Double Excitation Contribution (+/-): 0.4677 % / 1.2169 %
||T1||/||T2|| : 7.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.972102 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033630 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.028744 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.032816 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.028502 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.028667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
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= 0.670504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597935 16.270632
2 0.670628 18.248705
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= 0.670628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597935 16.270644
2 0.670628 18.248708
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.587375998019155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4460 %
Double Excitation Contribution (+/-): 0.4469 % / 1.1072 %
||T1||/||T2|| : 7.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974683 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.035037 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029059 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030191 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027079 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0499 %
Double Excitation Contribution (+/-): 0.3134 % / 1.6368 %
||T1||/||T2|| : 7.0907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.827759 |
| 5 2 | 2 1 | 32 | | 0.525770 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.039599 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.053847 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | (-) 3446 | 0.028651 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036136 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.029163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027929
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.597935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597839 16.268036
Converged root to diff. 0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.660164363840124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4533 %
Double Excitation Contribution (+/-): 0.4447 % / 1.1020 %
||T1||/||T2|| : 7.9784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974718 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034979 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029005 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030060 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.026951 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024873
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.791023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6112105786 16.6318858878
2 0.7128955257 19.3988740506
3 0.7919149260 21.5491013131
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.646793118077113
@@ 7 2 -198.545108171014562
@@ 7 3 -198.466088770684649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0760 %
Double Excitation Contribution : 4.9240 %
||T1||/||T2|| : 4.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.959581 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069364 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044908 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049792 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068955 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046730 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053536 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2609 %
Double Excitation Contribution : 8.7391 %
||T1||/||T2|| : 3.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.824356 |
| 5 3 | 2 1 | 40 | | 0.455909 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.099106 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.081170 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.116050 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.076798 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.084798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0638 %
Double Excitation Contribution : 4.9362 %
||T1||/||T2|| : 4.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.947962 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.051088 |
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066797 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.055648 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.068203 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.046147 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.052972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044435
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= 0.791915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611212 16.631936
2 0.712895 19.398854
3 0.791917 21.549150
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.466086968478521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0760 %
Double Excitation Contribution : 4.9240 %
||T1||/||T2|| : 4.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.959581 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069364 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044908 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049792 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068955 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046730 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053536 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2609 %
Double Excitation Contribution : 8.7391 %
||T1||/||T2|| : 3.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.824356 |
| 5 3 | 2 1 | 40 | | 0.455909 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.099106 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.081170 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.116050 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.076798 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.084798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0638 %
Double Excitation Contribution : 4.9362 %
||T1||/||T2|| : 4.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.947962 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.051088 |
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066797 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.055648 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.068203 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.046147 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.052972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044435
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= 0.712895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611117 16.629338
2 0.712992 19.401511
Converged root to diff. -0.000098 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.545011260626097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1023 %
Double Excitation Contribution : 4.8977 %
||T1||/||T2|| : 4.4066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.959720 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069234 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044790 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049588 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068630 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046487 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053299 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3067 %
Double Excitation Contribution : 8.6933 %
||T1||/||T2|| : 3.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.824642 |
| 5 3 | 2 1 | 40 | | 0.455858 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.098722 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.080914 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.115767 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.076642 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.084300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191109
Printed all double excitations greater than 0.058969
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611006 16.626330
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611006 16.626324
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 -198.646997511905340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1348 %
Double Excitation Contribution : 4.8652 %
||T1||/||T2|| : 4.4220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.959881 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069069 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044641 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049338 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068227 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046191 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053010 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.052639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044114
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.785294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5980998479 16.2751247572
2 0.6705027510 18.2453079707
3 0.7868065986 21.4100966533
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.659903848785092
@@ 7 2 -198.587500945708570
@@ 7 3 -198.471197098094223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.4505 % / 1.1161 %
||T1||/||T2|| : 7.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974612 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.035137 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029148 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030418 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028932 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.3156 % / 1.6503 %
||T1||/||T2|| : 7.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.827562 |
| 5 3 | 2 1 | 40 | | 0.525967 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.039858 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054066 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | (-) 3454 | 0.028752 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.029456 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3154 %
Double Excitation Contribution (+/-): 0.4677 % / 1.2169 %
||T1||/||T2|| : 7.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.972102 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033630 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.028744 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.028502 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.032816 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.028667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
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= 0.786807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598106 16.275287
2 0.670504 18.245347
3 0.786812 21.410255
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.471191265345993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.4505 % / 1.1161 %
||T1||/||T2|| : 7.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974612 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.035137 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029148 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030418 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028932 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.3156 % / 1.6503 %
||T1||/||T2|| : 7.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.827562 |
| 5 3 | 2 1 | 40 | | 0.525968 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.039858 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054066 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | (-) 3454 | 0.028752 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.029456 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3154 %
Double Excitation Contribution (+/-): 0.4677 % / 1.2169 %
||T1||/||T2|| : 7.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.972102 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033630 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.028744 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.028502 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.032816 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.028667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
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= 0.670504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597935 16.270632
2 0.670628 18.248705
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= 0.670628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597935 16.270644
2 0.670628 18.248708
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.587375998019127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4460 %
Double Excitation Contribution (+/-): 0.4469 % / 1.1072 %
||T1||/||T2|| : 7.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974683 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.035037 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029059 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030191 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028744 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0499 %
Double Excitation Contribution (+/-): 0.3134 % / 1.6368 %
||T1||/||T2|| : 7.0907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.827759 |
| 5 3 | 2 1 | 40 | | 0.525770 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.039599 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.053847 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | (-) 3454 | 0.028651 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.029163 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027929
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.597935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597839 16.268036
Converged root to diff. 0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.660164363840153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4533 %
Double Excitation Contribution (+/-): 0.4447 % / 1.1020 %
||T1||/||T2|| : 7.9784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974718 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034979 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029005 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030060 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028633 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.026951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024873
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.169682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7111455162 19.3512538692
2 0.7140106905 19.4292192285
3 1.0356660372 28.1819064508
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.546858180534485
@@ 8 2 -198.543993006214691
@@ 8 3 -198.222337659510686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2365 %
Double Excitation Contribution : 4.7635 %
||T1||/||T2|| : 4.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.687046 |
| 3 6 | 1 1 | 55 | | 0.687047 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050583 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050583 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.045995 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3605 %
Double Excitation Contribution : 4.6395 %
||T1||/||T2|| : 4.5337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.687316 |
| 3 6 | 1 1 | 55 | | -0.687315 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050517 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050517 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045475 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0599 %
Double Excitation Contribution : 99.9401 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.015018 |
| 2 7 | 3 1 | 72 | | -0.004917 |
| 3 6 | 1 1 | 55 | | 0.015015 |
| 3 6 | 3 1 | 57 | | -0.004916 |
| 6 3 | 1 1 | 32 | | 0.005144 |
| 7 2 | 1 1 | 17 | | 0.005134 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.521900 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.419199 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.521949 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.419234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.004893
Printed all double excitations greater than 0.199940
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.035666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710929 19.345351
2 0.713787 19.423144
3 1.041183 28.332044
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.041183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710937 19.345572
2 0.713795 19.423346
3 1.040965 28.326095
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.040965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710936 19.345558
2 0.713794 19.423332
3 1.040974 28.326331
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.217030141417382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2868 %
Double Excitation Contribution : 4.7132 %
||T1||/||T2|| : 4.4963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.687233 |
| 3 6 | 1 1 | 55 | | 0.687233 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050403 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050404 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.045566 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4102 %
Double Excitation Contribution : 4.5898 %
||T1||/||T2|| : 4.5593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.687499 |
| 3 6 | 1 1 | 55 | | -0.687499 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050341 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050341 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045043 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0601 %
Double Excitation Contribution : 99.9399 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.014900 |
| 2 7 | 3 1 | 72 | | -0.004959 |
| 3 6 | 1 1 | 55 | | 0.014899 |
| 3 6 | 3 1 | 57 | | -0.004959 |
| 6 3 | 1 1 | 32 | | 0.005540 |
| 7 2 | 1 1 | 17 | | 0.005533 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.519882 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.420893 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.519903 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.420908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.004904
Printed all double excitations greater than 0.199940
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= 0.713794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710511 19.333985
2 0.713351 19.411274
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= 0.713351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710510 19.333963
2 0.713350 19.411250
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.544653360943755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3956 %
Double Excitation Contribution : 4.6044 %
||T1||/||T2|| : 4.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.687636 |
| 3 6 | 1 1 | 55 | | 0.687636 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049994 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049994 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.044646 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5178 %
Double Excitation Contribution : 4.4822 %
||T1||/||T2|| : 4.6163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.687895 |
| 3 6 | 1 1 | 55 | | -0.687895 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.049942 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049942 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.044120 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042343
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710505 19.333819
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.547498905121614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3956 %
Double Excitation Contribution : 4.6044 %
||T1||/||T2|| : 4.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.687636 |
| 3 6 | 1 1 | 55 | | 0.687636 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049994 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049994 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.044646 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042916
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.160231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6990640955 19.0225016898
2 0.7145270726 19.4432707008
3 1.0234302331 27.8489532849
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.558939601196442
@@ 8 2 -198.543476624092023
@@ 8 3 -198.234573463589129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.4271 % / 1.1150 %
||T1||/||T2|| : 7.9904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.696732 |
| 3 6 | 1 1 | 55 | | 0.696732 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025627 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3455 %
Double Excitation Contribution (+/-): 0.4682 % / 1.1863 %
||T1||/||T2|| : 7.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.697935 |
| 3 6 | 1 1 | 55 | | -0.697936 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025772 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2336 %
Double Excitation Contribution (+/-): 0.1844 % / 99.5819 %
||T1||/||T2|| : 0.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.025340 |
| 2 7 | 2 1 | 71 | | 0.012621 |
| 3 6 | 1 1 | 55 | | 0.025343 |
| 3 6 | 2 1 | 56 | | 0.012622 |
| 6 3 | 1 1 | 32 | | -0.017731 |
| 7 2 | 1 1 | 17 | | -0.017726 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.522969 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.408044 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.522924 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.408008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.009667
Printed all double excitations greater than 0.199766
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.023430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698818 19.015816
2 0.714305 19.437223
3 1.028918 27.998270
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698841 19.016434
2 0.714328 19.437863
3 1.028706 27.992516
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698840 19.016410
2 0.714327 19.437838
3 1.028714 27.992737
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.229289503270223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4754 %
Double Excitation Contribution (+/-): 0.4223 % / 1.1023 %
||T1||/||T2|| : 8.0368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.696799 |
| 3 6 | 1 1 | 55 | | 0.696798 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025533 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3656 %
Double Excitation Contribution (+/-): 0.4621 % / 1.1723 %
||T1||/||T2|| : 7.7579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.698013 |
| 3 6 | 1 1 | 55 | | -0.698011 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025672 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2500 %
Double Excitation Contribution (+/-): 0.1901 % / 99.5599 %
||T1||/||T2|| : 0.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.025444 |
| 2 7 | 2 1 | 71 | | 0.012672 |
| 3 6 | 1 1 | 55 | | 0.025448 |
| 3 6 | 2 1 | 56 | | 0.012669 |
| 6 3 | 1 1 | 32 | | -0.019616 |
| 7 2 | 1 1 | 17 | | -0.019615 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.519572 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.409410 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.519364 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.409241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.199750
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= 0.714327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698370 19.003614
2 0.713891 19.425970
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= 0.713891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698369 19.003574
2 0.713890 19.425928
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.544113947621469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5093 %
Double Excitation Contribution (+/-): 0.4132 % / 1.0775 %
||T1||/||T2|| : 8.1292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.696927 |
| 3 6 | 1 1 | 55 | | 0.696927 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025340 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4043 %
Double Excitation Contribution (+/-): 0.4506 % / 1.1451 %
||T1||/||T2|| : 7.8529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.698159 |
| 3 6 | 1 1 | 55 | | -0.698159 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025472 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025264
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.698369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698350 19.003064
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.559653922631327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5108 %
Double Excitation Contribution (+/-): 0.4128 % / 1.0765 %
||T1||/||T2|| : 8.1331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.696934 |
| 3 6 | 1 1 | 55 | | 0.696934 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025332 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024407
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6983060585
Total MP2 energy: -199.2399483861
Total CC2 energy: -199.2436226731
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8527137 | 23.20352 | 187149.017 | 96.59 |
| ^1Ag | 2 | 0.9024878 | 24.55794 | 198073.170 | 95.63 |
| ^1Ag | 3 | 0.9655663 | 26.27440 | 211917.312 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8112752 | 22.07592 | 178054.328 | 98.97 |
| ^3Ag | 2 | 0.8378676 | 22.79954 | 183890.677 | 98.76 |
| ^3Ag | 3 | 0.9333809 | 25.39859 | 204853.436 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4223635 | 11.49310 | 92698.071 | 97.15 |
| ^1B3u | 2 | 0.7071789 | 19.24332 | 155207.820 | 95.97 |
| ^1B3u | 3 | 0.9161774 | 24.93045 | 201077.685 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3663784 | 9.96966 | 80410.763 | 99.09 |
| ^3B3u | 2 | 0.6896670 | 18.76679 | 151364.406 | 98.58 |
| ^3B3u | 3 | 0.8951321 | 24.35778 | 196458.782 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4223635 | 11.49310 | 92698.071 | 97.15 |
| ^1B2u | 2 | 0.7071789 | 19.24332 | 155207.820 | 95.97 |
| ^1B2u | 3 | 0.9161774 | 24.93045 | 201077.685 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3663784 | 9.96966 | 80410.763 | 99.09 |
| ^3B2u | 2 | 0.6896670 | 18.76679 | 151364.406 | 98.58 |
| ^3B2u | 3 | 0.8951321 | 24.35778 | 196458.782 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8527138 | 23.20352 | 187149.042 | 96.17 |
| ^1B1g | 2 | 0.8527638 | 23.20488 | 187160.019 | 96.37 |
| ^1B1g | 3 | 1.0084551 | 27.44146 | 221330.309 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8378687 | 22.79957 | 183890.918 | 98.76 |
| ^3B1g | 2 | 0.8532886 | 23.21916 | 187275.205 | 98.63 |
| ^3B1g | 3 | 1.0012038 | 27.24414 | 219738.830 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7021871 | 19.10748 | 154112.244 | 96.26 |
| ^1B1u | 2 | 0.7079566 | 19.26448 | 155378.504 | 96.00 |
| ^1B1u | 3 | 0.8514544 | 23.16925 | 186872.634 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6684953 | 18.19068 | 146717.752 | 98.89 |
| ^3B1u | 2 | 0.6830529 | 18.58682 | 149912.788 | 99.31 |
| ^3B1u | 3 | 0.6904687 | 18.78861 | 151540.368 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6030832 | 16.41073 | 132361.467 | 96.11 |
| ^1B2g | 2 | 0.7242251 | 19.70717 | 158949.037 | 95.90 |
| ^1B2g | 3 | 0.7828660 | 21.30287 | 171819.217 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5902888 | 16.06258 | 129553.423 | 98.67 |
| ^3B2g | 2 | 0.6772255 | 18.42824 | 148633.821 | 98.83 |
| ^3B2g | 3 | 0.7786506 | 21.18816 | 170894.054 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6030832 | 16.41073 | 132361.467 | 96.11 |
| ^1B3g | 2 | 0.7242251 | 19.70717 | 158949.037 | 95.90 |
| ^1B3g | 3 | 0.7828660 | 21.30287 | 171819.217 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5902888 | 16.06258 | 129553.423 | 98.67 |
| ^3B3g | 2 | 0.6772255 | 18.42824 | 148633.821 | 98.83 |
| ^3B3g | 3 | 0.7786506 | 21.18816 | 170894.054 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7021863 | 19.10746 | 154112.079 | 96.26 |
| ^1Au | 2 | 0.7048963 | 19.18120 | 154706.853 | 96.38 |
| ^1Au | 3 | 1.1594348 | 31.54983 | 254466.524 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6904696 | 18.78863 | 151540.560 | 98.71 |
| ^3Au | 2 | 0.7055150 | 19.19804 | 154842.647 | 98.62 |
| ^3Au | 3 | 1.1524194 | 31.35893 | 252926.823 | 98.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3909090014
2 ^1Ag -198.3411348979
3 ^1Ag -198.2780563470
1 ^3Ag -198.4323474540
2 ^3Ag -198.4057550924
3 ^3Ag -198.3102417326
1 ^1B3u -198.8212591794
2 ^1B3u -198.5364438069
3 ^1B3u -198.3274453217
1 ^3B3u -198.8772442757
2 ^3B3u -198.5539556888
3 ^3B3u -198.3484905890
1 ^1B2u -198.8212591794
2 ^1B2u -198.5364438069
3 ^1B2u -198.3274453217
1 ^3B2u -198.8772442757
2 ^3B2u -198.5539556888
3 ^3B2u -198.3484905890
1 ^1B1g -198.3909088884
2 ^1B1g -198.3908588705
3 ^1B1g -198.2351675761
1 ^3B1g -198.4057539927
2 ^3B1g -198.3903340481
3 ^3B1g -198.2424188872
1 ^1B1u -198.5414356174
2 ^1B1u -198.5356661101
3 ^1B1u -198.3921682940
1 ^3B1u -198.5751274020
2 ^3B1u -198.5605697466
3 ^3B1u -198.5531539439
1 ^1B2g -198.6405394473
2 ^1B2g -198.5193975665
3 ^1B2g -198.4607567083
1 ^3B2g -198.6533338386
2 ^3B2g -198.5663971499
3 ^3B2g -198.4649720654
1 ^1B3g -198.6405394473
2 ^1B3g -198.5193975665
3 ^1B3g -198.4607567083
1 ^3B3g -198.6533338386
2 ^3B3g -198.5663971499
3 ^3B3g -198.4649720654
1 ^1Au -198.5414363678
2 ^1Au -198.5387263787
3 ^1Au -198.0841878671
1 ^3Au -198.5531530693
2 ^3Au -198.5381076554
3 ^3Au -198.0912032642
Total SCF energy: -198.6983060585
Total RSTAR energy: -199.2436226731
Total CCSD energy: -199.2427028898
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8587579 | 23.36799 | 188475.582 | 96.33 |
| ^1Ag | 2 | 0.9144803 | 24.88428 | 200705.232 | 95.06 |
| ^1Ag | 3 | 0.9701233 | 26.39840 | 212917.449 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8148333 | 22.17274 | 178835.237 | 99.09 |
| ^3Ag | 2 | 0.8438825 | 22.96321 | 185210.800 | 98.92 |
| ^3Ag | 3 | 0.9359514 | 25.46853 | 205417.597 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4231954 | 11.51573 | 92880.645 | 96.78 |
| ^1B3u | 2 | 0.7151699 | 19.46076 | 156961.648 | 95.97 |
| ^1B3u | 3 | 0.9250517 | 25.17194 | 203025.368 | 94.46 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3647856 | 9.92632 | 80061.174 | 99.02 |
| ^3B3u | 2 | 0.6966123 | 18.95578 | 152888.720 | 98.70 |
| ^3B3u | 3 | 0.9021413 | 24.54851 | 197997.122 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4231954 | 11.51573 | 92880.645 | 96.78 |
| ^1B2u | 2 | 0.7151699 | 19.46076 | 156961.648 | 95.97 |
| ^1B2u | 3 | 0.9250517 | 25.17194 | 203025.368 | 94.46 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3647856 | 9.92632 | 80061.174 | 99.02 |
| ^3B2u | 2 | 0.6966123 | 18.95578 | 152888.720 | 98.70 |
| ^3B2u | 3 | 0.9021413 | 24.54851 | 197997.122 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8587582 | 23.36800 | 188475.642 | 95.85 |
| ^1B1g | 2 | 0.8600812 | 23.40400 | 188765.996 | 96.56 |
| ^1B1g | 3 | 1.0165124 | 27.66071 | 223098.692 | 89.92 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8438788 | 22.96311 | 185209.997 | 98.92 |
| ^3B1g | 2 | 0.8590355 | 23.37554 | 188536.497 | 98.63 |
| ^3B1g | 3 | 1.0115405 | 27.52542 | 222007.487 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7090958 | 19.29548 | 155628.546 | 96.37 |
| ^1B1u | 2 | 0.7184054 | 19.54881 | 157671.766 | 96.20 |
| ^1B1u | 3 | 0.8552670 | 23.27300 | 187709.407 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6689036 | 18.20179 | 146807.373 | 99.10 |
| ^3B1u | 2 | 0.6794360 | 18.48839 | 149118.970 | 99.10 |
| ^3B1u | 3 | 0.6965659 | 18.95452 | 152878.544 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6105150 | 16.61296 | 133992.560 | 96.18 |
| ^1B2g | 2 | 0.7175457 | 19.52541 | 157483.077 | 93.80 |
| ^1B2g | 3 | 0.7910231 | 21.52483 | 173609.511 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5965350 | 16.23254 | 130924.306 | 98.80 |
| ^3B2g | 2 | 0.6734846 | 18.32645 | 147812.793 | 98.57 |
| ^3B2g | 3 | 0.7852945 | 21.36895 | 172352.214 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6105150 | 16.61296 | 133992.560 | 96.18 |
| ^1B3g | 2 | 0.7175457 | 19.52541 | 157483.077 | 93.80 |
| ^1B3g | 3 | 0.7910231 | 21.52483 | 173609.511 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5965350 | 16.23254 | 130924.306 | 98.80 |
| ^3B3g | 2 | 0.6734846 | 18.32645 | 147812.793 | 98.57 |
| ^3B3g | 3 | 0.7852945 | 21.36895 | 172352.214 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7090956 | 19.29547 | 155628.502 | 96.37 |
| ^1Au | 2 | 0.7119308 | 19.37262 | 156250.758 | 96.50 |
| ^1Au | 3 | 1.1696822 | 31.82867 | 256715.577 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6965621 | 18.95442 | 152877.713 | 98.84 |
| ^3Au | 2 | 0.7123582 | 19.38425 | 156344.556 | 98.77 |
| ^3Au | 3 | 1.1602310 | 31.57149 | 254641.260 | 97.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3839449451
2 ^1Ag -198.3282225595
3 ^1Ag -198.2725796020
1 ^3Ag -198.4278695868
2 ^3Ag -198.3988203864
3 ^3Ag -198.3067514431
1 ^1B3u -198.8195075267
2 ^1B3u -198.5275329952
3 ^1B3u -198.3176512379
1 ^3B3u -198.8779173350
2 ^3B3u -198.5460906167
3 ^3B3u -198.3405616163
1 ^1B2u -198.8195075267
2 ^1B2u -198.5275329952
3 ^1B2u -198.3176512379
1 ^3B2u -198.8779173350
2 ^3B2u -198.5460906167
3 ^3B2u -198.3405616163
1 ^1B1g -198.3839446714
2 ^1B1g -198.3826217196
3 ^1B1g -198.2261904433
1 ^3B1g -198.3988240446
2 ^3B1g -198.3836673955
3 ^3B1g -198.2311623424
1 ^1B1u -198.5336070538
2 ^1B1u -198.5242974563
3 ^1B1u -198.3874358914
1 ^3B1u -198.5737992738
2 ^3B1u -198.5632668647
3 ^3B1u -198.5461369838
1 ^1B2g -198.6321878593
2 ^1B2g -198.5251571870
3 ^1B2g -198.4516797467
1 ^3B2g -198.6461678523
2 ^3B2g -198.5692182462
3 ^3B2g -198.4574084139
1 ^1B3g -198.6321878593
2 ^1B3g -198.5251571870
3 ^1B3g -198.4516797467
1 ^3B3g -198.6461678523
2 ^3B3g -198.5692182462
3 ^3B3g -198.4574084139
1 ^1Au -198.5336072518
2 ^1Au -198.5307720457
3 ^1Au -198.0730206453
1 ^3Au -198.5461407711
2 ^3Au -198.5303446691
3 ^3Au -198.0824719311
Total SCF energy: -198.6983060585
Total RSTAR energy: -199.2427028898
Total CC3 energy: -199.2580036967
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8501486 | 23.13372 | 186586.039 | 64.91 |
| ^1Ag | 2 | 0.8763603 | 23.84698 | 192338.856 | 49.13 |
| ^1Ag | 3 | 0.8796857 | 23.93747 | 193068.693 | 22.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8175196 | 22.24584 | 179424.819 | 98.86 |
| ^3Ag | 2 | 0.8457540 | 23.01414 | 185621.553 | 98.62 |
| ^3Ag | 3 | 0.9354633 | 25.45525 | 205310.468 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4227872 | 11.50462 | 92791.054 | 96.21 |
| ^1B3u | 2 | 0.7143777 | 19.43921 | 156787.785 | 94.67 |
| ^1B3u | 3 | 0.9223305 | 25.09789 | 202428.153 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3647651 | 9.92576 | 80056.684 | 98.84 |
| ^3B3u | 2 | 0.6963841 | 18.94957 | 152838.639 | 98.25 |
| ^3B3u | 3 | 0.9000581 | 24.49183 | 197539.919 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4227872 | 11.50462 | 92791.054 | 96.21 |
| ^1B2u | 2 | 0.7143777 | 19.43921 | 156787.785 | 94.67 |
| ^1B2u | 3 | 0.9223305 | 25.09789 | 202428.153 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3647651 | 9.92576 | 80056.684 | 98.84 |
| ^3B2u | 2 | 0.6963841 | 18.94957 | 152838.639 | 98.25 |
| ^3B2u | 3 | 0.9000581 | 24.49183 | 197539.919 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8501473 | 23.13368 | 186585.762 | 57.60 |
| ^1B1g | 2 | 0.8615995 | 23.44532 | 189099.238 | 95.62 |
| ^1B1g | 3 | 0.8763632 | 23.84706 | 192339.486 | 40.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8252944 | 22.45740 | 181131.189 | 33.73 |
| ^3B1g | 2 | 0.8457570 | 23.01422 | 185622.204 | 98.62 |
| ^3B1g | 3 | 0.8661694 | 23.56967 | 190102.202 | 95.67 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7105080 | 19.33391 | 155938.480 | 95.40 |
| ^1B1u | 2 | 0.7202857 | 19.59997 | 158084.447 | 95.15 |
| ^1B1u | 3 | 0.8517753 | 23.17798 | 186943.066 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6704034 | 18.24260 | 147136.532 | 98.96 |
| ^3B1u | 2 | 0.6805055 | 18.51750 | 149353.691 | 98.85 |
| ^3B1u | 3 | 0.6983517 | 19.00312 | 153270.490 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6110062 | 16.62632 | 134100.356 | 95.13 |
| ^1B2g | 2 | 0.7129924 | 19.40151 | 156483.751 | 91.31 |
| ^1B2g | 3 | 0.7919167 | 21.54915 | 173805.630 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5978393 | 16.26804 | 131210.566 | 98.45 |
| ^3B2g | 2 | 0.6706277 | 18.24871 | 147185.766 | 98.05 |
| ^3B2g | 3 | 0.7868124 | 21.41026 | 172685.367 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6110062 | 16.62632 | 134100.356 | 95.13 |
| ^1B3g | 2 | 0.7129924 | 19.40151 | 156483.751 | 91.31 |
| ^1B3g | 3 | 0.7919167 | 21.54915 | 173805.630 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5978393 | 16.26804 | 131210.566 | 98.45 |
| ^3B3g | 2 | 0.6706277 | 18.24871 | 147185.766 | 98.05 |
| ^3B3g | 3 | 0.7868124 | 21.41026 | 172685.367 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7105048 | 19.33382 | 155937.776 | 95.40 |
| ^1Au | 2 | 0.7133503 | 19.41125 | 156562.301 | 95.52 |
| ^1Au | 3 | 1.0409736 | 28.32633 | 228467.285 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6983498 | 19.00306 | 153270.058 | 98.51 |
| ^3Au | 2 | 0.7138897 | 19.42593 | 156680.688 | 98.40 |
| ^3Au | 3 | 1.0287142 | 27.99274 | 225776.666 | 0.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4078551416
2 ^1Ag -198.3816433773
3 ^1Ag -198.3783179948
1 ^3Ag -198.4404840603
2 ^3Ag -198.4122496614
3 ^3Ag -198.3225403633
1 ^1B3u -198.8352165434
2 ^1B3u -198.5436259797
3 ^1B3u -198.3356731573
1 ^3B3u -198.8932386015
2 ^3B3u -198.5616196119
3 ^3B3u -198.3579455910
1 ^1B2u -198.8352165434
2 ^1B2u -198.5436259797
3 ^1B2u -198.3356731573
1 ^3B2u -198.8932386015
2 ^3B2u -198.5616196119
3 ^3B2u -198.3579455910
1 ^1B1g -198.4078564049
2 ^1B1g -198.3964041659
3 ^1B1g -198.3816405068
1 ^3B1g -198.4327092670
2 ^3B1g -198.4122466953
3 ^3B1g -198.3918343242
1 ^1B1u -198.5474956943
2 ^1B1u -198.5377179535
3 ^1B1u -198.4062284073
1 ^3B1u -198.5876003241
2 ^3B1u -198.5774982044
3 ^3B1u -198.5596519539
1 ^1B2g -198.6469975119
2 ^1B2g -198.5450112606
3 ^1B2g -198.4660869685
1 ^3B2g -198.6601643638
2 ^3B2g -198.5873759980
3 ^3B2g -198.4711912653
1 ^1B3g -198.6469975119
2 ^1B3g -198.5450112606
3 ^1B3g -198.4660869685
1 ^3B3g -198.6601643638
2 ^3B3g -198.5873759980
3 ^3B3g -198.4711912653
1 ^1Au -198.5474989051
2 ^1Au -198.5446533609
3 ^1Au -198.2170301414
1 ^3Au -198.5596539226
2 ^3Au -198.5441139476
3 ^3Au -198.2292895033
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 85410.317 21464.068
Date and time (Linux) : Thu Jan 23 02:03:24 2020
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 hours 43 minutes 34 seconds
Total wall time used in DALTON: 5 hours 57 minutes 45 seconds
Date and time (Linux) : Thu Jan 23 02:03:24 2020
Host name : nazare063.cluster
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