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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-13.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:04:09 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.495480 0.000000 1.000000 0.000000
IC 4.495480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 112419.36 MHz ( 3.749906 cm-1)
@ Nuclear repulsion energy : 62.307692307692 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
Time used in DERHAM is 0.12 seconds
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 2.94 seconds
Total CPU time used in HERMIT: 3.27 seconds
Total wall time used in HERMIT: 1.19 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
-26.540400 -2.292514 -0.595222
Huckel EHT eigenvalues for symmetry : 2
-0.986717
Huckel EHT eigenvalues for symmetry : 3
-0.986717
Huckel EHT eigenvalues for symmetry : 5
-26.470129 -1.243635 -0.228500
Huckel EHT eigenvalues for symmetry : 6
-0.473283
Huckel EHT eigenvalues for symmetry : 7
-0.473283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:04:11 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -195.088809699 7.68D+00 -1.95D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.945596
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -196.359641199 2.00D+00 -1.27D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934577
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -196.478329637 6.93D-01 -1.19D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.954991
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -196.492622916 1.01D-01 -1.43D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948886
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -196.493418656 2.18D-02 -7.96D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949632
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -196.493446242 2.74D-03 -2.76D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949483
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -196.493446762 5.01D-04 -5.19D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949496
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -196.493446770 2.46D-05 -8.94D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949492
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -196.493446770 1.69D-06 -2.61D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949492
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -196.493446770 2.66D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -196.493446770489 2.66D-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 -26.47065260 -2.91626559 -1.14467587 0.46562981 0.58798631
1.28302052 1.69779590 1.99751652 2.65791768 4.18341120
4.25156975 5.03016795 5.18916510 5.65186398 8.13549421
10.91240702 11.14441548 11.97626241 12.46370285 14.68243731
14.87418271 15.34392730 15.45943113
2 B3u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622
4.70145922 4.94775554 6.29144923 11.15942018 12.73039033
14.16564646 14.60366078 14.80876993 18.28693954 31.23740133
34.04053361
3 B2u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622
4.70145922 4.94775554 6.29144923 11.15942018 12.73039033
14.16564646 14.60366078 14.80876993 18.28693954 31.23740133
34.04053361
4 B1g 1.28302052 4.25156975 5.18916510 11.14441548 12.46370285
14.87418271 15.34392730 30.81467077
5 B1u -26.44704660 -1.23800077 0.39590483 1.07278387 1.51071901
1.96311310 2.36298854 2.96652704 4.25398019 5.10789574
5.84722479 5.95490831 6.66358603 7.28952219 10.52257265
11.88704867 12.48370404 13.63802404 13.91402402 15.14409780
17.05318294 19.51080392
6 B2g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542
5.06316956 5.74748716 8.88951433 12.93968716 14.33772699
14.82277317 15.59062816 16.62059611 23.72704240 32.00704177
38.49708548
7 B3g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542
5.06316956 5.74748716 8.88951433 12.93968716 14.33772699
14.82277317 15.59062816 16.62059611 23.72704240 32.00704177
38.49708548
8 Au 1.96311310 5.10789574 6.66358603 12.48370404 13.63802404
15.14409780 19.83052768 31.57837841
E(LUMO) : 0.39590483 au (symmetry 5)
- E(HOMO) : -0.27572119 au (symmetry 6)
------------------------------------------
gap : 0.67162602 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.653 0.345
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -196.493446770489
@ Nuclear repulsion: 62.307692307692
@ Electronic energy: -258.801139078181
@ Final gradient norm: 0.000000265740
Date and time (Linux) : Wed Jan 22 20:04:11 2020
Host name : nazare089.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 0.7081 -0.0188 0.0037 0.0839 0.0246 0.0000 -0.1073
2 F :s 0.0117 0.6860 0.2631 0.0830 0.0133 0.0000 -0.6618
3 F :s 0.0011 0.0046 -0.0244 -0.8048 -0.6560 0.0000 2.1467
4 F :s -0.0023 -0.1606 0.0977 0.0998 -0.0941 -0.0000 -0.4859
5 F :s -0.0036 -0.1590 0.1723 2.8452 0.7097 -0.0000 -2.1473
6 F :pz -0.0211 -0.5112 0.7209 -0.2125 0.0935 0.0000 0.2398
7 F :pz 0.0086 0.0043 -0.0064 0.2125 -0.1010 -0.0000 0.0259
8 F :pz 0.0123 0.2039 -0.1350 -0.9885 0.7996 -0.0000 -1.0354
9 F :pz 0.0050 0.1176 -0.1111 0.4066 -1.9781 0.0000 1.7241
10 F :dxx -0.0008 -0.0017 0.0027 -0.0303 -0.0118 -0.0077 0.0532
11 F :dyy -0.0008 -0.0017 0.0027 -0.0303 -0.0118 0.0077 0.0532
12 F :dzz 0.0006 0.0097 -0.0088 -0.0304 -0.0038 -0.0000 -0.0038
13 F :dxx -0.0003 -0.0092 0.0072 -0.0581 -0.0269 -0.0234 0.1291
14 F :dyy -0.0003 -0.0092 0.0072 -0.0581 -0.0269 0.0234 0.1291
15 F :dzz -0.0022 0.0197 -0.0124 -0.0541 -0.1083 0.0000 0.2664
16 F :dxx -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 -0.2869 1.0307
17 F :dyy -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 0.2869 1.0307
18 F :dzz -0.0004 0.0031 -0.0192 -0.5649 0.0706 -0.0000 -0.3669
21 F :fzzz -0.0004 -0.0033 0.0022 0.0049 -0.0057 0.0000 0.0104
22 F :fxxz -0.0004 -0.0060 0.0021 0.1045 -0.0782 0.0010 0.0645
23 F :fyyz -0.0004 -0.0060 0.0021 0.1045 -0.0782 -0.0010 0.0645
24 F :fzzz -0.0003 -0.0092 0.0047 0.1090 -0.1620 0.0000 0.3278
25 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 0.0054 0.0216
26 F :g500 -0.0002 0.0010 -0.0005 -0.0195 -0.0129 0.0000 0.0432
27 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 0.0027 0.0226
28 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 -0.0054 0.0216
29 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 -0.0027 0.0226
30 F :g500 0.0001 0.0004 -0.0010 -0.0102 0.0075 -0.0000 -0.0195
Orbital 8 9 10 11 12 13
1 F :s 0.2000 0.0349 0.1749 0.0000 0.3640 -0.0000
2 F :s 1.1377 0.1641 0.4367 0.0000 0.7991 -0.0000
3 F :s -1.4221 1.0908 -5.1001 -0.0000 -3.7265 0.0000
4 F :s 2.8857 5.5537 5.2348 0.0000 8.1073 -0.0000
5 F :s 2.5790 -0.9053 1.7068 0.0000 2.2240 -0.0000
6 F :pz 0.4329 -0.2481 0.1273 -0.0000 -0.3624 -0.0000
7 F :pz 0.3108 -3.6312 -0.5566 -0.0000 -0.1004 0.0000
8 F :pz -1.7522 14.4383 3.9931 0.0000 -0.6671 -0.0000
9 F :pz 0.6585 0.6673 -1.3109 -0.0000 0.4848 -0.0000
10 F :dxx -0.0586 -0.0006 -0.0838 -0.0359 -0.1431 -0.0577
11 F :dyy -0.0586 -0.0006 -0.0838 0.0359 -0.1431 0.0577
12 F :dzz -0.0832 -0.0547 -0.0434 0.0000 -0.1784 0.0000
13 F :dxx -0.1211 -0.0320 -0.2569 -0.0416 -0.3495 -0.0188
14 F :dyy -0.1211 -0.0320 -0.2569 0.0416 -0.3495 0.0188
15 F :dzz -0.0190 0.4362 -0.7540 -0.0000 -0.0771 -0.0000
16 F :dxx -0.8098 0.6947 -1.1283 0.1865 -1.0190 0.1314
17 F :dyy -0.8098 0.6947 -1.1283 -0.1865 -1.0190 -0.1314
18 F :dzz -1.6632 -3.2864 0.1208 -0.0000 -1.9358 0.0000
19 F :fxxz 0.0117 -0.0425 -0.0380 -0.0141 0.0210 0.0281
20 F :fyyz 0.0117 -0.0425 -0.0380 0.0141 0.0210 -0.0281
21 F :fzzz 0.0139 -0.0300 -0.0297 -0.0000 0.0291 0.0000
22 F :fxxz 0.1942 -1.4453 -0.4549 0.2190 0.1549 -0.2659
23 F :fyyz 0.1942 -1.4453 -0.4549 -0.2190 0.1549 0.2659
24 F :fzzz 0.3297 -0.9341 -1.0314 -0.0000 0.4902 -0.0000
25 F :g500 -0.0185 0.0060 -0.0458 -0.0236 -0.0456 -0.0386
26 F :g500 -0.0371 0.0120 -0.0917 -0.0000 -0.0912 -0.0000
27 F :g500 -0.0466 -0.0165 -0.0438 -0.0189 -0.1119 -0.0404
28 F :g500 -0.0185 0.0060 -0.0458 0.0236 -0.0456 0.0386
29 F :g500 -0.0466 -0.0165 -0.0438 0.0189 -0.1119 0.0404
30 F :g500 -0.0406 -0.0832 0.0382 0.0000 -0.0971 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7344 -0.2261 0.3100 0.5492 -0.0000 0.1574 -0.6010
2 F :px -0.0001 0.3891 0.8872 1.1502 0.0000 0.3450 1.2219
3 F :px -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000
4 F :px -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152
5 F :dxz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150
6 F :dxz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574
7 F :dxz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022
8 F :fxxx -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658
9 F :fxyy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658
10 F :fxzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811
11 F :fxxx 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144
12 F :fxyy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144
13 F :fxzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934
14 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194
15 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194
16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021
Orbital 8 9 10 11
1 F :px 0.1000 -0.0000 0.7283 -4.8512
2 F :px 1.0899 -0.0000 -0.2847 2.7605
3 F :px -0.7279 -0.0000 0.3762 4.9500
4 F :px -0.0392 0.0000 -0.2433 0.9885
5 F :dxz 0.0476 0.0000 0.0011 0.1641
6 F :dxz -0.4530 -0.0000 1.7258 -0.7884
7 F :dxz 0.8299 0.0000 0.2926 0.3581
8 F :fxxx -0.0227 0.0217 0.0359 -0.0516
9 F :fxyy -0.0227 -0.0650 0.0359 -0.0516
10 F :fxzz 0.0567 0.0000 -0.1260 0.1187
11 F :fxxx 0.3215 -0.0305 -0.0782 -0.3766
12 F :fxyy 0.3215 0.0914 -0.0782 -0.3766
13 F :fxzz -0.8321 -0.0000 -0.1790 -0.8713
14 F :g500 0.0013 -0.1217 -0.3420 -0.0044
15 F :g500 0.0013 0.3650 -0.3420 -0.0044
16 F :g500 0.0587 0.0000 -0.1030 0.1959
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7344 -0.2261 0.3100 0.5492 0.0000 0.1574 -0.6010
2 F :py -0.0001 0.3891 0.8872 1.1502 -0.0000 0.3450 1.2219
3 F :py -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000
4 F :py -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152
5 F :dyz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150
6 F :dyz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574
7 F :dyz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022
8 F :fxxy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658
9 F :fyyy -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658
10 F :fyzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811
11 F :fxxy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144
12 F :fyyy 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144
13 F :fyzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934
14 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194
15 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194
16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021
Orbital 8 9 10 11
1 F :py 0.1000 0.0000 0.7283 -4.8512
2 F :py 1.0899 -0.0000 -0.2847 2.7605
3 F :py -0.7279 -0.0000 0.3762 4.9500
4 F :py -0.0392 -0.0000 -0.2433 0.9885
5 F :dyz 0.0476 0.0000 0.0011 0.1641
6 F :dyz -0.4530 -0.0000 1.7258 -0.7884
7 F :dyz 0.8299 0.0000 0.2926 0.3581
8 F :fxxy -0.0227 -0.0650 0.0359 -0.0516
9 F :fyyy -0.0227 0.0217 0.0359 -0.0516
10 F :fyzz 0.0567 0.0000 -0.1260 0.1187
11 F :fxxy 0.3215 0.0914 -0.0782 -0.3766
12 F :fyyy 0.3215 -0.0305 -0.0782 -0.3766
13 F :fyzz -0.8321 0.0000 -0.1790 -0.8713
14 F :g500 0.0013 0.3650 -0.3420 -0.0044
15 F :g500 0.0013 -0.1217 -0.3420 -0.0044
16 F :g500 0.0587 0.0000 -0.1030 0.1959
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0154 0.0717 0.1155 -0.0000 -0.0136 -0.1812 -0.0620
2 F :dxy 0.0467 0.0831 0.0376 0.0000 0.5651 3.9413 1.0237
3 F :dxy 0.5738 -0.3730 -0.2629 -0.0000 0.1236 0.0619 -0.0191
4 F :fxyz -0.0061 0.0283 -0.0563 0.0000 -0.3630 0.1942 -0.7048
5 F :fxyz -0.0020 -0.4381 0.5319 -0.0000 0.1449 -0.1309 0.3721
6 F :g500 -0.0109 0.0473 0.0773 -0.1917 -0.1527 -0.4895 -0.0394
7 F :g500 -0.0109 0.0473 0.0773 0.1917 -0.1527 -0.4895 -0.0394
8 F :g500 -0.0055 0.0378 0.0808 -0.0000 0.2218 -0.5162 -0.4654
Orbital 8
1 F :dxy -3.7716
2 F :dxy 15.3057
3 F :dxy -0.4239
4 F :fxyz -0.0162
5 F :fxyz 0.0169
6 F :g500 -1.6363
7 F :g500 -1.6363
8 F :g500 -1.6294
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7092 -0.0022 0.0359 -0.0964 0.0297 -0.0000 0.1086
2 F :s 0.0101 0.6125 0.3226 -0.1885 -0.2030 -0.0000 0.4155
3 F :s -0.0007 0.0031 -0.3785 1.7030 -0.2163 0.0000 -2.2414
4 F :s 0.0074 0.0090 6.4811 15.3611 27.3567 -0.0000 -33.6841
5 F :s -0.0049 0.1427 12.8823 -31.0951 7.8005 -0.0000 21.4468
6 F :pz -0.0197 0.3654 0.0979 0.1438 0.0500 -0.0000 0.8097
7 F :pz 0.0152 -0.0032 0.3476 0.7557 1.3455 -0.0000 -1.9886
8 F :pz -0.0053 -0.0609 -6.4676 -10.5505 -23.9225 0.0000 29.2818
9 F :pz 0.0049 -0.0615 -4.0757 5.9068 -2.7089 0.0000 -3.1431
10 F :dxx -0.0008 0.0027 -0.0144 0.0371 -0.0275 -0.0037 -0.0422
11 F :dyy -0.0008 0.0027 -0.0144 0.0371 -0.0275 0.0037 -0.0422
12 F :dzz 0.0004 -0.0014 -0.0097 0.0349 0.0038 0.0000 -0.0328
13 F :dxx -0.0000 0.0034 -0.0418 0.0819 -0.0931 -0.0367 -0.0887
14 F :dyy -0.0000 0.0034 -0.0418 0.0819 -0.0931 0.0367 -0.0887
15 F :dzz -0.0048 0.0003 0.1184 0.4693 0.5752 0.0000 -0.9531
16 F :dxx 0.0008 0.0095 -0.2296 2.2747 0.5732 -0.6823 -3.3577
17 F :dyy 0.0008 0.0095 -0.2296 2.2747 0.5732 0.6823 -3.3577
18 F :dzz 0.0020 -0.0085 0.8686 3.7806 4.7410 0.0000 -7.1078
19 F :fxxz -0.0003 0.0002 0.0069 0.0116 0.0252 -0.0045 -0.0357
20 F :fyyz -0.0003 0.0002 0.0069 0.0116 0.0252 0.0045 -0.0357
21 F :fzzz -0.0002 0.0004 -0.0038 -0.0126 -0.0169 -0.0000 0.0236
22 F :fxxz 0.0010 0.0031 0.2665 0.4877 0.9859 0.1103 -1.3197
23 F :fyyz 0.0010 0.0031 0.2665 0.4877 0.9859 -0.1103 -1.3197
24 F :fzzz 0.0011 0.0046 0.1760 0.3549 0.6567 -0.0000 -0.9731
25 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 0.0076 -0.0107
26 F :g500 -0.0002 0.0008 -0.0135 0.0264 -0.0257 0.0000 -0.0213
27 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 -0.0088 -0.0309
28 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 -0.0076 -0.0107
29 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 0.0088 -0.0309
30 F :g500 0.0002 -0.0003 0.0011 0.0166 0.0149 0.0000 -0.0306
Orbital 8 9 10 11 12
1 F :s 0.2083 -0.0643 -0.0000 -0.3308 0.1299
2 F :s 1.3796 -0.3473 -0.0000 -0.5949 0.1706
3 F :s -3.0002 2.1473 0.0000 9.1326 -1.1911
4 F :s 23.1523 62.8918 0.0000 -20.9234 -6.0905
5 F :s 24.1904 -8.6854 -0.0000 -20.8488 13.5365
6 F :pz -0.3439 0.9331 0.0000 -0.1658 0.2834
7 F :pz 0.7657 5.2241 0.0000 -0.1751 -2.2981
8 F :pz -19.1916 -63.9958 -0.0000 6.0285 9.9165
9 F :pz -4.6792 0.0457 0.0000 3.4180 -2.2595
10 F :dxx -0.0738 -0.0001 0.0345 0.1812 -0.0561
11 F :dyy -0.0738 -0.0001 -0.0345 0.1812 -0.0561
12 F :dzz -0.0624 0.0578 0.0000 0.0987 -0.0974
13 F :dxx -0.2352 -0.0417 0.0424 0.6346 -0.1458
14 F :dyy -0.2352 -0.0417 -0.0424 0.6346 -0.1458
15 F :dzz 0.0467 1.8423 0.0000 1.3533 0.1365
16 F :dxx -1.7946 3.8078 -0.7047 2.9335 -2.3321
17 F :dyy -1.7946 3.8078 0.7047 2.9335 -2.3321
18 F :dzz 1.7290 11.4236 0.0000 1.5471 -2.3785
19 F :fxxz 0.0150 0.0849 -0.0139 -0.0034 -0.0245
20 F :fyyz 0.0150 0.0849 0.0139 -0.0034 -0.0245
21 F :fzzz -0.0025 -0.0439 0.0000 -0.0260 -0.0188
22 F :fxxz 0.6455 3.2100 0.6075 0.4237 -0.0987
23 F :fyyz 0.6455 3.2100 -0.6075 0.4237 -0.0987
24 F :fzzz 0.4109 2.4277 0.0000 0.0079 -0.9980
25 F :g500 -0.0359 -0.0098 0.0228 0.0816 -0.0128
26 F :g500 -0.0718 -0.0195 -0.0000 0.1632 -0.0257
27 F :g500 -0.0525 0.0332 -0.0414 0.0776 -0.1252
28 F :g500 -0.0359 -0.0098 -0.0228 0.0816 -0.0128
29 F :g500 -0.0525 0.0332 0.0414 0.0776 -0.1252
30 F :g500 -0.0063 0.0603 0.0000 0.0304 -0.0347
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7559 -0.4312 -0.5213 -0.3137 0.7135 -0.0000 0.3946
2 F :px 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051
3 F :px 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625
4 F :px 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635
5 F :dxz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243
6 F :dxz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277
7 F :dxz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235
8 F :fxxx 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668
9 F :fxyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668
10 F :fxzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221
11 F :fxxx 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242
12 F :fxyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242
13 F :fxzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195
14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121
15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121
16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851
Orbital 8 9 10 11
1 F :px -0.5405 2.1652 -0.0000 3.7875
2 F :px -1.6932 0.2086 0.0000 -1.5965
3 F :px -1.0613 -1.5109 -0.0000 -8.2877
4 F :px -0.7657 -0.0868 0.0000 -0.9260
5 F :dxz 0.3868 0.1376 -0.0000 -0.1124
6 F :dxz 0.7700 -2.1470 0.0000 2.3169
7 F :dxz 2.6230 -0.9999 0.0000 1.4809
8 F :fxxx -0.0268 0.0348 0.0503 -0.0511
9 F :fxyy -0.0268 0.0348 -0.1509 -0.0511
10 F :fxzz -0.0662 0.2872 -0.0000 0.1503
11 F :fxxx -0.3470 0.2780 -0.1039 0.7033
12 F :fxyy -0.3470 0.2780 0.3116 0.7033
13 F :fxzz -1.7724 0.9939 0.0000 0.0601
14 F :g500 0.2248 0.2661 0.1948 -0.2883
15 F :g500 0.2248 0.2661 -0.5845 -0.2883
16 F :g500 0.2970 -0.2744 -0.0000 -0.0572
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7559 -0.4312 -0.5213 -0.3137 0.7135 0.0000 0.3946
2 F :py 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051
3 F :py 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625
4 F :py 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635
5 F :dyz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243
6 F :dyz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277
7 F :dyz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235
8 F :fxxy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668
9 F :fyyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668
10 F :fyzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221
11 F :fxxy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242
12 F :fyyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242
13 F :fyzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195
14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121
15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121
16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851
Orbital 8 9 10 11
1 F :py -0.5405 2.1652 0.0000 3.7875
2 F :py -1.6932 0.2086 0.0000 -1.5965
3 F :py -1.0613 -1.5109 -0.0000 -8.2877
4 F :py -0.7657 -0.0868 0.0000 -0.9260
5 F :dyz 0.3868 0.1376 -0.0000 -0.1124
6 F :dyz 0.7700 -2.1470 0.0000 2.3169
7 F :dyz 2.6230 -0.9999 0.0000 1.4809
8 F :fxxy -0.0268 0.0348 -0.1509 -0.0511
9 F :fyyy -0.0268 0.0348 0.0503 -0.0511
10 F :fyzz -0.0662 0.2872 -0.0000 0.1503
11 F :fxxy -0.3470 0.2780 0.3116 0.7033
12 F :fyyy -0.3470 0.2780 -0.1039 0.7033
13 F :fyzz -1.7724 0.9939 0.0000 0.0601
14 F :g500 0.2248 0.2661 -0.5845 -0.2883
15 F :g500 0.2248 0.2661 0.1948 -0.2883
16 F :g500 0.2970 -0.2744 -0.0000 -0.0572
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0074 0.0689 -0.2079 -0.0000 -0.0586 -0.3001 -0.1348
2 F :dxy 0.0734 0.0848 0.0811 0.0000 -1.3562 4.0458 0.5101
3 F :dxy 1.3646 -1.4094 -0.6743 0.0000 -0.8793 -0.2924 -0.3084
4 F :fxyz 0.0090 -0.0278 -0.0321 -0.0000 -0.1855 -0.1846 1.0469
5 F :fxyz -0.2207 1.2151 1.5748 0.0000 1.4555 0.7990 0.7521
6 F :g500 -0.0152 0.0456 -0.1261 -0.2194 0.1678 -0.5290 -0.0775
7 F :g500 -0.0152 0.0456 -0.1261 0.2194 0.1678 -0.5290 -0.0775
8 F :g500 0.0176 -0.0828 -0.2192 -0.0000 -0.6392 -0.7880 -0.8801
Orbital 8
1 F :dxy -3.8004
2 F :dxy 15.3052
3 F :dxy -0.4641
4 F :fxyz 0.0204
5 F :fxyz -0.0852
6 F :g500 -1.6228
7 F :g500 -1.6228
8 F :g500 -1.6056
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Wed Jan 22 20:04:11 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4707
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4470
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 : -197.0238372419694599
Iter. 1: Coupled cluster CC2 energy : -197.0237946653101346
Iter. 2: Coupled cluster CC2 energy : -197.0255540744763607
Iter. 3: Coupled cluster CC2 energy : -197.0257956567353972
Iter. 4: Coupled cluster CC2 energy : -197.0257408225962195
Iter. 5: Coupled cluster CC2 energy : -197.0257375901231001
Iter. 6: Coupled cluster CC2 energy : -197.0257389863485571
Iter. 7: Coupled cluster CC2 energy : -197.0257389829876900
CC2 energy converged to within 0.10D-07 is -197.025738982988
Final 2-norm of the CC vector function: 6.10738426D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4934467705
Total MP2 energy: -197.0238372420
Total CC2 energy: -197.0257389830
+--------------------------------------------+
! 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.113
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6272348410 17.0679282474
2 0.7231347177 19.6774966385
3 1.1728057071 31.9136667001
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.398504142023228
@@ 1 2 -196.302604265300459
@@ 1 3 -195.852933275866860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7026 %
Double Excitation Contribution : 2.2974 %
||T1||/||T2|| : 6.5213
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 | | -0.697496 |
| 7 7 | 1 1 | 128 | | 0.697496 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.058394 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.058394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197689
Printed all double excitations greater than 0.030314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4194 %
Double Excitation Contribution : 3.5806 %
||T1||/||T2|| : 5.1892
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 | | 0.685700 |
| 7 7 | 1 1 | 128 | | 0.685700 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063550 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.105442 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5534 %
Double Excitation Contribution : 4.4466 %
||T1||/||T2|| : 4.6356
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 | | 0.928280 |
| 5 5 | 1 1 | 85 | | -0.262164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.044082 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.076486 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.076487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042174
--------------------------
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.113
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5887417009 16.0204766226
2 0.6096680386 16.5899112400
3 1.0974143871 29.8621645254
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.436997282126669
@@ 1 2 -196.416070944344881
@@ 1 3 -195.928324595869952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2607 %
Double Excitation Contribution (+/-): 0.3905 % / 0.3489 %
||T1||/||T2|| : 11.5868
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 | | 0.698173 |
| 7 7 | 1 1 | 128 | | 0.698173 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.041778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1477 %
Double Excitation Contribution (+/-): 0.2311 % / 0.6212 %
||T1||/||T2|| : 10.7855
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 | | 0.701560 |
| 7 7 | 1 1 | 128 | | -0.701560 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.047767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7668 %
Double Excitation Contribution (+/-): 0.3959 % / 0.8373 %
||T1||/||T2|| : 8.9493
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 | | -0.878281 |
| 5 5 | 1 1 | 85 | | 0.430564 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | 0.024266 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.033690 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | 0.024266 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.033690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022210
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3284793447 8.9383776549
2 0.9633209327 26.2132960175
3 1.1567035586 31.4755049497
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.697259638242173
@@ 2 2 -196.062418050276847
@@ 2 3 -195.869035424401829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1151 %
Double Excitation Contribution : 3.8849 %
||T1||/||T2|| : 4.9740
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 | | 0.977327 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.040491 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.087807 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.039612 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.105066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2499 %
Double Excitation Contribution : 3.7501 %
||T1||/||T2|| : 5.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.975930 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.097263 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.076397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6540 %
Double Excitation Contribution : 4.3460 %
||T1||/||T2|| : 4.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.970616 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.079919 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.075839 |
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | 0.058779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3165512146 8.6137967221
2 0.9418978123 25.6303432559
3 1.1462913942 31.1921755453
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.709187768406196
@@ 2 2 -196.083841170728306
@@ 2 3 -195.879447588745052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7295 %
Double Excitation Contribution (+/-): 0.4023 % / 0.8682 %
||T1||/||T2|| : 8.8151
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 | | 0.988086 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.037895 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.043791 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.045943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8468 %
Double Excitation Contribution (+/-): 0.3647 % / 0.7885 %
||T1||/||T2|| : 9.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.981023 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.037850 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.030060 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.037623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5343 %
Double Excitation Contribution (+/-): 0.4431 % / 1.0226 %
||T1||/||T2|| : 8.1993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.976262 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | -0.028924 |
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | 0.040658 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | -0.031614 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | 0.037717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024213
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3284792197 8.9383742531
2 0.9633206967 26.2132895963
3 1.1567034463 31.4755018949
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.697259763255460
@@ 3 2 -196.062418286251301
@@ 3 3 -195.869035536664825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1152 %
Double Excitation Contribution : 3.8848 %
||T1||/||T2|| : 4.9740
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 | | 0.977327 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.039614 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.087808 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.040493 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.105064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2499 %
Double Excitation Contribution : 3.7501 %
||T1||/||T2|| : 5.0662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.975930 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.097261 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.076396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6539 %
Double Excitation Contribution : 4.3461 %
||T1||/||T2|| : 4.6914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.970615 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.075840 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.079920 |
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | 0.058779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041695
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3165513948 8.6138016266
2 0.9418976489 25.6303388097
3 1.1462906101 31.1921542085
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.709187588168135
@@ 3 2 -196.083841334123463
@@ 3 3 -195.879448372858263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7294 %
Double Excitation Contribution (+/-): 0.4023 % / 0.8682 %
||T1||/||T2|| : 8.8151
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 | | 0.988086 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.043792 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.045943 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.037895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8468 %
Double Excitation Contribution (+/-): 0.3647 % / 0.7885 %
||T1||/||T2|| : 9.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.981022 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.037851 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.037623 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.030060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5344 %
Double Excitation Contribution (+/-): 0.4431 % / 1.0226 %
||T1||/||T2|| : 8.1994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.976263 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | -0.031613 |
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | 0.037716 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | -0.028924 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | 0.040656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024213
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6253454291 17.0165147341
2 0.6272347291 17.0679252040
3 1.3433678255 36.5548980340
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.400393553928836
@@ 4 2 -196.398504253865752
@@ 4 3 -195.682371157525296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2338 %
Double Excitation Contribution : 2.7662 %
||T1||/||T2|| : 5.9288
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 | | 0.695470 |
| 7 6 | 1 1 | 55 | | -0.695470 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.053025 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.053025 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.053025 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.053025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197214
Printed all double excitations greater than 0.033264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9106 %
Double Excitation Contribution : 3.0894 %
||T1||/||T2|| : 5.6008
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 | | 0.694664 |
| 7 6 | 1 1 | 55 | | 0.694664 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060693 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055619 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.060693 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0357 %
Double Excitation Contribution : 99.9643 %
||T1||/||T2|| : 0.0189
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 | | 0.005783 |
| 3 2 | 1 1 | 17 | | 0.005783 |
| 6 7 | 1 1 | 70 | | 0.010473 |
| 6 7 | 3 1 | 72 | | 0.005161 |
| 7 6 | 1 1 | 55 | | 0.010473 |
| 7 6 | 3 1 | 57 | | 0.005161 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.999802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003780
Printed all double excitations greater than 0.199964
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6096680386 16.5899112400
2 0.6251045136 17.0099590918
3 1.3433663164 36.5548569698
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.416070944345478
@@ 4 2 -196.400634469356390
@@ 4 3 -195.682372666605914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1477 %
Double Excitation Contribution (+/-): 0.2311 % / 0.6212 %
||T1||/||T2|| : 10.7855
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 | | 0.701560 |
| 7 6 | 1 1 | 55 | | 0.701560 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025155 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022612 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025155 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0373 %
Double Excitation Contribution (+/-): 0.2403 % / 0.7224 %
||T1||/||T2|| : 10.1430
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 | | -0.701944 |
| 7 6 | 1 1 | 55 | | 0.701944 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029325 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.024196 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029325 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1427 %
Double Excitation Contribution (+/-): 0.0004 % / 99.8569 %
||T1||/||T2|| : 0.0378
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 | | -0.011464 |
| 3 2 | 1 1 | 17 | | 0.011464 |
| 6 7 | 1 1 | 70 | | -0.020848 |
| 6 7 | 3 1 | 72 | | -0.010365 |
| 7 6 | 1 1 | 55 | | 0.020848 |
| 7 6 | 3 1 | 57 | | 0.010365 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.999269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.007556
Printed all double excitations greater than 0.199857
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3466261214 9.4321765661
2 0.3663229402 9.9681542694
3 1.1210732832 30.5059558380
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.679112861608360
@@ 5 2 -196.659416042837023
@@ 5 3 -195.904665699739240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8661 %
Double Excitation Contribution : 3.1339 %
||T1||/||T2|| : 5.5596
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 | | 0.694513 |
| 3 7 | 1 1 | 129 | | -0.694510 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.045144 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.068756 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.045144 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.068755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196841
Printed all double excitations greater than 0.035406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5205 %
Double Excitation Contribution : 3.4795 %
||T1||/||T2|| : 5.2668
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 | | 0.693666 |
| 3 7 | 1 1 | 129 | | 0.693664 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.056073 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.070131 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.056073 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.070131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9729 %
Double Excitation Contribution : 5.0271 %
||T1||/||T2|| : 4.3465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.943393 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.052379 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.088982 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.088982 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.194908
Printed all double excitations greater than 0.044842
*******************************************************************************
--------------------------
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.***
3 1.20208331D+00 1.41884206D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.31954371
2 0.33788586
3 1.20208331
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01418842
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3195233142 8.6946716673
2 0.3378852827 9.1943262469
3 1.0896496444 29.6508751276
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.706215668765225
@@ 5 2 -196.687853700271404
@@ 5 3 -195.936089338602869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0734 %
Double Excitation Contribution (+/-): 0.3166 % / 0.6100 %
||T1||/||T2|| : 10.3405
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 | | 0.699910 |
| 3 7 | 1 1 | 129 | | 0.699911 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023616 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022164 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026012 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022164 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026012 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.023617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9941 %
Double Excitation Contribution (+/-): 0.2973 % / 0.7086 %
||T1||/||T2|| : 9.9204
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 | | 0.701501 |
| 3 7 | 1 1 | 129 | | -0.701497 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.020845 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027501 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026499 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.027501 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.026499 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.020845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5315 %
Double Excitation Contribution (+/-): 0.4963 % / 0.9721 %
||T1||/||T2|| : 8.1913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | -0.385548 |
| 5 1 | 1 2 | 29 | | 0.897247 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.033540 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.040761 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.033540 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.040761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024236
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3346598420 9.1065575402
2 0.4733095149 12.8794070593
3 1.0292860201 28.0082973550
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.691079140989956
@@ 6 2 -196.552429468118817
@@ 6 3 -195.996452962883211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9385 %
Double Excitation Contribution : 3.0615 %
||T1||/||T2|| : 5.6271
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 | | 0.963006 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082142 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.066929 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4928 %
Double Excitation Contribution : 3.5072 %
||T1||/||T2|| : 5.2453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.960391 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.090132 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.076729 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9729 %
Double Excitation Contribution : 2.0271 %
||T1||/||T2|| : 6.9522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.699367 |
| 4 7 | 1 1 | 109 | | -0.699376 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | 0.030168 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.030168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028475
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3178618969 8.6494622012
2 0.4703689528 12.7993902941
3 1.0094880169 27.4695662838
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.707877086127496
@@ 6 2 -196.555370030222576
@@ 6 3 -196.016250966064518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0290 %
Double Excitation Contribution (+/-): 0.3032 % / 0.6678 %
||T1||/||T2|| : 10.0988
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 | | 0.976225 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035971 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.028392 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8216 %
Double Excitation Contribution (+/-): 0.3660 % / 0.8124 %
||T1||/||T2|| : 9.1576
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 | | 0.975572 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.042404 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.034595 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.038765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3756 %
Double Excitation Contribution (+/-): 0.1919 % / 0.4325 %
||T1||/||T2|| : 12.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | 0.701445 |
| 4 7 | 1 1 | 109 | | -0.701369 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 2 1 | 41 5 | (-) 613 | 0.003826 |
| 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | 0.004509 |
| 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.004509 |
| 6 2 2 1 | 10 5 1 1 | 66 5 | (-) 638 | -0.003826 |
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004183 |
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.007129 |
| 1 1 5 2 | 6 17 1 1 | 92 47 | (-) 6670 | 0.003296 |
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | 0.005638 |
| 1 4 5 3 | 5 2 1 1 | 91 59 | (-) 8385 | -0.003272 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.004880 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.005637 |
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | 0.004158 |
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | 0.007126 |
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005227 |
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | -0.004243 |
| 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003433 |
| 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | -0.003432 |
| 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003282 |
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | 0.004938 |
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | -0.004973 |
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | -0.005227 |
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004628 |
| 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | 0.003837 |
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | 0.004070 |
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | -0.004879 |
| 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | -0.003781 |
| 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | -0.003611 |
| 5 5 1 6 | 7 15 1 1 | 7 95 | (+) 13449 | 0.003194 |
| 5 5 1 6 | 7 15 1 1 | 7 95 | (-) 13449 | 0.003937 |
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | -0.003789 |
| 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | 0.003782 |
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | 0.004062 |
| 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | 0.003561 |
| 5 5 1 6 | 6 27 1 1 | 6 107 | (-) 15164 | -0.003966 |
| 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | 0.004927 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.004145 |
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | 0.004878 |
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | 0.003784 |
| 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.003792 |
| 7 5 3 6 | 3 14 1 1 | 74 94 | (+) 13373 | 0.003855 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | -0.004320 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | -0.004009 |
| 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | -0.003737 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007387 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003732 |
| 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | 0.003252 |
| 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | -0.004899 |
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004795 |
| 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | -0.003305 |
| 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | -0.005010 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.004497 |
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | 0.006769 |
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.006366 |
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | 0.005606 |
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.005920 |
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.004697 |
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.004657 |
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | -0.003847 |
| 5 5 2 5 | 6 21 1 1 | 36 105 | (+) 28688 | -0.003234 |
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.015502 |
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.005059 |
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | 0.003813 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | -0.005773 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | 0.008618 |
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.004985 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.010279 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011996 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.004111 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.004511 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | -0.004124 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | 0.004525 |
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | -0.012015 |
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | -0.004521 |
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004552 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.005773 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.008617 |
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | 0.004626 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | (+) 31956 | -0.003233 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | 0.004984 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | -0.015480 |
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | -0.005049 |
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.003785 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | (+) 31979 | 0.003313 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.005947 |
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | 0.005981 |
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.006426 |
| 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | -0.004338 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | (+) 31996 | 0.003839 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | 0.006304 |
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | 0.004696 |
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | 0.004657 |
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003846 |
| 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.005009 |
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | -0.010278 |
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | -0.004110 |
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.004124 |
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | 0.007401 |
| 1 7 7 6 | 18 11 1 1 | 107 65 | (-) 40591 | -0.003324 |
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | -0.004625 |
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | -0.004879 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | -0.005775 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | 0.004973 |
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004069 |
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | 0.004627 |
| 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.003836 |
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004243 |
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004879 |
| 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | -0.003281 |
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.004938 |
| 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | -0.003781 |
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003789 |
| 6 7 3 5 | 5 14 1 1 | 36 79 | (+) 49392 | 0.003195 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.004296 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.004586 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | 0.004748 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | -0.005062 |
| 3 7 6 5 | 2 11 1 1 | 56 76 | (-) 49160 | 0.003458 |
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004795 |
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.003784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003161
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3346597733 9.1065556700
2 0.4733095906 12.8794091211
3 1.0292859283 28.0082948564
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.691079209719504
@@ 7 2 -196.552429392348870
@@ 7 3 -195.996453054703863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9385 %
Double Excitation Contribution : 3.0615 %
||T1||/||T2|| : 5.6271
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 | | 0.963006 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037078 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082142 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.066929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4928 %
Double Excitation Contribution : 3.5072 %
||T1||/||T2|| : 5.2453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.960391 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.076729 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.090132 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9728 %
Double Excitation Contribution : 2.0272 %
||T1||/||T2|| : 6.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | -0.699378 |
| 4 6 | 1 1 | 82 | | 0.699364 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.030168 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.030170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028476
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3178619994 8.6494649907
2 0.4703691203 12.7993948529
3 1.0094893761 27.4696032687
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.707876983615165
@@ 7 2 -196.555369862692174
@@ 7 3 -196.016249606895542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0290 %
Double Excitation Contribution (+/-): 0.3032 % / 0.6678 %
||T1||/||T2|| : 10.0988
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 | | 0.976225 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.028393 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035971 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8216 %
Double Excitation Contribution (+/-): 0.3660 % / 0.8124 %
||T1||/||T2|| : 9.1576
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 | | 0.975572 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.034594 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.038764 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.042403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3757 %
Double Excitation Contribution (+/-): 0.1919 % / 0.4324 %
||T1||/||T2|| : 12.6165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.701408 |
| 4 6 | 1 1 | 82 | | 0.701408 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 5 2 1 | 39 5 | (-) 611 | 0.003826 |
| 5 3 1 1 | 21 5 2 1 | 49 5 | (-) 621 | 0.003826 |
| 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | 0.004509 |
| 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.004509 |
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004158 |
| 7 1 3 3 | 4 9 1 1 | 75 47 | (-) 6653 | -0.003272 |
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.007126 |
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | -0.005636 |
| 1 1 5 3 | 3 21 1 1 | 89 59 | (-) 8383 | -0.003296 |
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | -0.004183 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.004879 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.005639 |
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | -0.007129 |
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005227 |
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | -0.004628 |
| 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.003836 |
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004069 |
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004879 |
| 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003432 |
| 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | 0.003432 |
| 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003282 |
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.004973 |
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.004938 |
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | -0.005227 |
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004243 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.004292 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.004139 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.004748 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.004877 |
| 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | 0.003781 |
| 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | 0.003560 |
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003784 |
| 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | 0.003792 |
| 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | 0.003611 |
| 5 5 1 7 | 3 19 1 1 | 3 107 | (-) 15161 | -0.003937 |
| 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | -0.004899 |
| 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.003782 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | 0.007386 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | 0.003732 |
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003788 |
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.004062 |
| 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | -0.003305 |
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | -0.004795 |
| 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | 0.003737 |
| 1 5 5 7 | 20 18 1 1 | 106 106 | (+) 15121 | 0.003855 |
| 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.004927 |
| 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | -0.003251 |
| 3 5 7 7 | 5 6 1 1 | 133 94 | (+) 13432 | -0.003194 |
| 3 5 7 7 | 5 6 1 1 | 133 94 | (-) 13432 | -0.003965 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | -0.004320 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | -0.004008 |
| 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | -0.005009 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (-) 23462 | 0.003321 |
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004625 |
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | 0.010279 |
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | 0.004111 |
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.004124 |
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007402 |
| 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.005009 |
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.015481 |
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005049 |
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | 0.003785 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.010279 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.012016 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.004111 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.004521 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | -0.004124 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | 0.004552 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | -0.005773 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | 0.008618 |
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004625 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | (+) 37866 | 0.003233 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.004984 |
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | 0.006427 |
| 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | 0.004338 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | (+) 37891 | -0.003839 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.006305 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.005773 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.008618 |
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | -0.004984 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | (+) 37904 | -0.003313 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | 0.005947 |
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.005981 |
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | -0.004697 |
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.004657 |
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | -0.003846 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.004495 |
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.005606 |
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | -0.005919 |
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.006768 |
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | -0.006366 |
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | -0.004697 |
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | -0.004657 |
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003846 |
| 7 6 1 6 | 12 3 1 1 | 12 115 | (+) 39568 | -0.003233 |
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | 0.011996 |
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | 0.004511 |
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004524 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | 0.015502 |
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | 0.005059 |
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003812 |
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | 0.004879 |
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004628 |
| 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | 0.003836 |
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | 0.004243 |
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | -0.004879 |
| 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | 0.003282 |
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | -0.004069 |
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | 0.004938 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005775 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.004973 |
| 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | -0.003781 |
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | 0.003784 |
| 4 6 5 5 | 7 14 1 1 | 53 79 | (+) 49409 | 0.003194 |
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | -0.004795 |
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | 0.003788 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.004574 |
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.005061 |
| 7 5 2 6 | 8 17 1 1 | 24 97 | (-) 50892 | 0.003459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003161
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3466260639 9.4321750029
2 0.3518674784 9.5748011467
3 1.4127452540 38.4427538964
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.679112919052614
@@ 8 2 -196.673871504553091
@@ 8 3 -195.612993729025078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8661 %
Double Excitation Contribution : 3.1339 %
||T1||/||T2|| : 5.5596
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 | | 0.694508 |
| 3 6 | 1 1 | 55 | | 0.694515 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058958 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054943 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058957 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.054943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196841
Printed all double excitations greater than 0.035406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9736 %
Double Excitation Contribution : 3.0264 %
||T1||/||T2|| : 5.6606
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 | | 0.694832 |
| 3 6 | 1 1 | 55 | | -0.694832 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.059129 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.052174 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.059129 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.052174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196950
Printed all double excitations greater than 0.034793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1405 %
Double Excitation Contribution : 99.8595 %
||T1||/||T2|| : 0.0375
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 | | -0.007910 |
| 2 7 | 3 1 | 72 | | 0.024650 |
| 3 6 | 1 1 | 55 | | -0.007910 |
| 3 6 | 3 1 | 57 | | 0.024650 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.706597 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.706596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.007496
Printed all double excitations greater than 0.199859
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3378853055 9.1943268671
2 0.3533283341 9.6145530514
3 1.4127527742 38.4429585326
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.687853677478614
@@ 8 2 -196.672410648889183
@@ 8 3 -195.612986208781280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9941 %
Double Excitation Contribution (+/-): 0.2973 % / 0.7086 %
||T1||/||T2|| : 9.9204
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 | | 0.701499 |
| 3 6 | 1 1 | 55 | | 0.701499 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.020845 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028012 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.020845 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025987 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028012 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9224 %
Double Excitation Contribution (+/-): 0.3153 % / 0.7623 %
||T1||/||T2|| : 9.5810
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 | | 0.701829 |
| 3 6 | 1 1 | 55 | | -0.701829 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.021381 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.028425 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.021381 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.027863 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028425 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.027863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4866 %
Double Excitation Contribution (+/-): 5.1958 % / 94.3176 %
||T1||/||T2|| : 0.0699
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 | | 0.014463 |
| 2 7 | 3 1 | 72 | | -0.045413 |
| 3 6 | 1 1 | 55 | | -0.014463 |
| 3 6 | 3 1 | 57 | | 0.045413 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.227907 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.686710 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.686710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.013951
Printed all double excitations greater than 0.199513
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 : -197.0257389829876900
Iter. 1: Coupled cluster CCSD energy : -197.0189309823037718
Iter. 2: Coupled cluster CCSD energy : -197.0231569688236277
Iter. 3: Coupled cluster CCSD energy : -197.0239325210914956
Iter. 4: Coupled cluster CCSD energy : -197.0238803019618672
Iter. 5: Coupled cluster CCSD energy : -197.0238835497296748
Iter. 6: Coupled cluster CCSD energy : -197.0238828319066897
Iter. 7: Coupled cluster CCSD energy : -197.0238825697409482
Iter. 8: Coupled cluster CCSD energy : -197.0238825069213249
Iter. 9: Coupled cluster CCSD energy : -197.0238824874174952
Iter. 10: Coupled cluster CCSD energy : -197.0238824848164541
CCSD energy converged to within 0.10D-07 is -197.023882484816
Final 2-norm of the CC vector function: 1.82183960D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4934467705
Total RSTAR energy: -197.0257389830
Total CCSD energy: -197.0238824848
+--------------------------------------------+
! 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 0.6285417548 17.1034911828
2 0.7386459812 20.0995795903
3 1.0059460357 27.3731840711
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.395340729982394
@@ 1 2 -196.285236503589175
@@ 1 3 -196.017936449146987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5771 %
Double Excitation Contribution : 2.4229 %
||T1||/||T2|| : 6.3461
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 | | -0.696833 |
| 7 7 | 1 1 | 128 | | 0.696834 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.060526 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.060524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197562
Printed all double excitations greater than 0.031131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9607 %
Double Excitation Contribution : 3.0393 %
||T1||/||T2|| : 5.6482
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 | | 0.685788 |
| 7 7 | 1 1 | 128 | | 0.685788 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059089 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.087093 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.059089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6270 %
Double Excitation Contribution : 99.3730 %
||T1||/||T2|| : 0.0794
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 | | -0.062808 |
| 2 2 | 1 1 | 55 | | 0.029152 |
| 3 3 | 1 1 | 70 | | 0.029175 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.326440 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.326826 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.468140 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.236943 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.468717 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.237278 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.305286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.015837
Printed all double excitations greater than 0.199372
--------------------------
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 0.5893055826 16.0358206250
2 0.6109682984 16.6252931077
3 1.0679384421 29.0600832600
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.434576902225075
@@ 1 2 -196.412914186421034
@@ 1 3 -195.955944042738054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3170 %
Double Excitation Contribution (+/-): 0.3618 % / 0.3213 %
||T1||/||T2|| : 12.0583
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 | | 0.697923 |
| 7 7 | 1 1 | 128 | | 0.697923 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1873 %
Double Excitation Contribution (+/-): 0.1767 % / 0.6360 %
||T1||/||T2|| : 11.0473
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 | | 0.701434 |
| 7 7 | 1 1 | 128 | | -0.701434 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.047526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2065 %
Double Excitation Contribution (+/-): 97.4720 % / 0.3214 %
||T1||/||T2|| : 0.1502
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 | | -0.093576 |
| 2 2 | 1 1 | 55 | | -0.067325 |
| 3 3 | 1 1 | 70 | | -0.067325 |
| 5 5 | 1 1 | 85 | | 0.046726 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.967540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.029709
Printed all double excitations greater than 0.197781
*******************************************************************************
--------------------------
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 0.3392155113 9.2305236070
2 0.9690372476 26.3688448587
3 1.0173952113 27.6847319888
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.684666973551344
@@ 2 2 -196.054845237197611
@@ 2 3 -196.006487273487608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5716 %
Double Excitation Contribution : 3.4284 %
||T1||/||T2|| : 5.3074
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 | | 0.979104 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.074818 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.040455 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.097900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2121 %
Double Excitation Contribution : 4.7879 %
||T1||/||T2|| : 4.4594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.969156 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.091928 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.064322 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.093695 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.049486 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.047563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0910 %
Double Excitation Contribution : 99.9090 %
||T1||/||T2|| : 0.0302
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 | | 0.022125 |
| 1 2 | 2 1 | 32 | | 0.008568 |
| 2 1 | 1 2 | 16 | | -0.015713 |
| 5 6 | 2 1 | 82 | | -0.008838 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.248080 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.468289 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.773489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.006033
Printed all double excitations greater than 0.199909
*******************************************************************************
--------------------------
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 0.3260957369 8.8735163868
2 0.9476628802 25.7872187344
3 0.9804387063 26.6790943319
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.697786747888472
@@ 2 2 -196.076219604625180
@@ 2 3 -196.043443778501086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9609 %
Double Excitation Contribution (+/-): 0.2789 % / 0.7601 %
||T1||/||T2|| : 9.7592
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 | | 0.988460 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.030235 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.038444 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.042895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7607 %
Double Excitation Contribution (+/-): 0.3403 % / 0.8990 %
||T1||/||T2|| : 8.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.978639 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.035837 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.022963 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.033286 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.023917 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.033994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2378 %
Double Excitation Contribution (+/-): 56.2028 % / 43.5594 %
||T1||/||T2|| : 0.0488
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 | | -0.031443 |
| 2 1 | 1 2 | 16 | | 0.017631 |
| 5 6 | 2 1 | 82 | | 0.031136 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.469762 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.707270 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.215574 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.333768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.009752
Printed all double excitations greater than 0.199762
*******************************************************************************
--------------------------
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 0.3392155115 9.2305236131
2 0.9690372477 26.3688448616
3 1.0173952112 27.6847319864
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.684666973328149
@@ 3 2 -196.054845237092451
@@ 3 3 -196.006487273575885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5716 %
Double Excitation Contribution : 3.4284 %
||T1||/||T2|| : 5.3074
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 | | 0.979104 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.040455 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.074818 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.097900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2121 %
Double Excitation Contribution : 4.7879 %
||T1||/||T2|| : 4.4594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.969156 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.091928 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.064322 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.049486 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.093695 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.047563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0910 %
Double Excitation Contribution : 99.9090 %
||T1||/||T2|| : 0.0302
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 | | 0.022125 |
| 1 3 | 2 1 | 40 | | 0.008568 |
| 3 1 | 1 2 | 16 | | -0.015713 |
| 5 7 | 2 1 | 90 | | -0.008838 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.468286 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.248077 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.773492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.006033
Printed all double excitations greater than 0.199909
*******************************************************************************
--------------------------
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 0.3260957363 8.8735163685
2 0.9476628803 25.7872187364
3 0.9804387069 26.6790943470
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.697786748559821
@@ 3 2 -196.076219604552364
@@ 3 3 -196.043443777945413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9609 %
Double Excitation Contribution (+/-): 0.2789 % / 0.7601 %
||T1||/||T2|| : 9.7592
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 | | 0.988460 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.038444 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.042895 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.030235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7607 %
Double Excitation Contribution (+/-): 0.3403 % / 0.8990 %
||T1||/||T2|| : 8.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.978639 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.035837 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.033286 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.022963 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.033994 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.023917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2378 %
Double Excitation Contribution (+/-): 56.2028 % / 43.5594 %
||T1||/||T2|| : 0.0488
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 | | -0.031443 |
| 3 1 | 1 2 | 16 | | 0.017632 |
| 5 7 | 2 1 | 90 | | 0.031136 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.215635 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.469701 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.707270 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.333829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.009752
Printed all double excitations greater than 0.199762
*******************************************************************************
--------------------------
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 0.6269881809 17.0612162853
2 0.6285411767 17.1034754523
3 0.9878442504 26.8806094367
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.396894303925649
@@ 4 2 -196.395341308067600
@@ 4 3 -196.036038234437768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1131 %
Double Excitation Contribution : 2.8869 %
||T1||/||T2|| : 5.7999
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 | | 0.694805 |
| 7 6 | 1 1 | 55 | | -0.694805 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.054323 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.054323 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.054323 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.054323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197092
Printed all double excitations greater than 0.033982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7122 %
Double Excitation Contribution : 3.2878 %
||T1||/||T2|| : 5.4236
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 | | 0.693739 |
| 7 6 | 1 1 | 55 | | 0.693739 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.064628 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055891 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064628 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0503 %
Double Excitation Contribution : 99.9497 %
||T1||/||T2|| : 0.0224
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 | | 0.014466 |
| 3 2 | 1 1 | 17 | | 0.014466 |
| 6 7 | 1 1 | 70 | | -0.006215 |
| 7 6 | 1 1 | 55 | | -0.006215 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.787589 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.350927 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.350927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.004488
Printed all double excitations greater than 0.199950
*******************************************************************************
--------------------------
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 0.6109682984 16.6252931077
2 0.6264373961 17.0462286688
3 0.9477277455 25.7889838086
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.412914186421034
@@ 4 2 -196.397445088716580
@@ 4 3 -196.076154739341490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1873 %
Double Excitation Contribution (+/-): 0.1767 % / 0.6360 %
||T1||/||T2|| : 11.0473
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 | | 0.701434 |
| 7 6 | 1 1 | 55 | | 0.701434 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.026097 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021429 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026097 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0668 %
Double Excitation Contribution (+/-): 0.1811 % / 0.7521 %
||T1||/||T2|| : 10.3034
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 | | -0.701800 |
| 7 6 | 1 1 | 55 | | 0.701800 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.031270 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021933 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.031270 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0367 %
Double Excitation Contribution (+/-): 0.1467 % / 99.8166 %
||T1||/||T2|| : 0.0192
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 | | -0.007550 |
| 3 2 | 1 1 | 17 | | 0.007550 |
| 6 7 | 1 1 | 70 | | 0.010760 |
| 7 6 | 1 1 | 55 | | -0.010760 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.797428 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.345745 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.345745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.003834
Printed all double excitations greater than 0.199963
*******************************************************************************
--------------------------
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 0.3512955640 9.5592385639
2 0.3726329324 10.1398578939
3 1.0950060639 29.7966307161
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.672586920794288
@@ 5 2 -196.651249552377891
@@ 5 3 -195.928876420951724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9135 %
Double Excitation Contribution : 3.0865 %
||T1||/||T2|| : 5.6035
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 | | 0.694505 |
| 3 7 | 1 1 | 129 | | -0.694505 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039809 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.070742 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.039809 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.070742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6884 %
Double Excitation Contribution : 3.3116 %
||T1||/||T2|| : 5.4034
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 | | 0.694136 |
| 3 7 | 1 1 | 129 | | 0.694136 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.050693 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.069823 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.050693 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.069823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1327 %
Double Excitation Contribution : 90.8673 %
||T1||/||T2|| : 0.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | 0.155170 |
| 5 1 | 1 2 | 29 | | -0.256552 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.574231 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.280856 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.574199 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.280840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.060441
Printed all double excitations greater than 0.190649
*******************************************************************************
--------------------------
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 0.3228983664 8.7865115086
2 0.3422843900 9.3140320446
3 1.0423714720 28.3643706141
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.700984118427129
@@ 5 2 -196.681598094844077
@@ 5 3 -195.981511012815162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1683 %
Double Excitation Contribution (+/-): 0.2507 % / 0.5809 %
||T1||/||T2|| : 10.9196
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 | | 0.699923 |
| 3 7 | 1 1 | 129 | | 0.699922 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021474 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.020269 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026298 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.020269 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026298 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0995 %
Double Excitation Contribution (+/-): 0.2141 % / 0.6863 %
||T1||/||T2|| : 10.4905
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 | | 0.701660 |
| 3 7 | 1 1 | 129 | | -0.701662 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026667 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026371 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.026667 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.026371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0016 %
Double Excitation Contribution (+/-): 0.0732 % / 99.9252 %
||T1||/||T2|| : 0.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 3 1 | 89 | | -0.001091 |
| 2 6 | 1 1 | 114 | | -0.001397 |
| 2 6 | 2 1 | 115 | | 0.001312 |
| 2 6 | 3 1 | 116 | | -0.000895 |
| 3 7 | 1 1 | 129 | | 0.001394 |
| 3 7 | 2 1 | 130 | | -0.001312 |
| 3 7 | 3 1 | 131 | | 0.000897 |
| 6 2 | 1 1 | 57 | | 0.001455 |
| 7 3 | 1 1 | 72 | | -0.001467 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.673495 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.673498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.000792
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
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 0.3391002687 9.2273876985
2 0.4802856626 13.0692376961
3 1.0251021976 27.8944497537
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.684782216073671
@@ 6 2 -196.543596822197145
@@ 6 3 -195.998780287203829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9722 %
Double Excitation Contribution : 3.0278 %
||T1||/||T2|| : 5.6593
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 | | 0.961227 |
| 1 6 | 2 1 | 83 | | 0.200929 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082592 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.060794 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7094 %
Double Excitation Contribution : 3.2906 %
||T1||/||T2|| : 5.4212
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 | | -0.199342 |
| 1 6 | 2 1 | 83 | | 0.959154 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.088432 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.068092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7608 %
Double Excitation Contribution : 3.2392 %
||T1||/||T2|| : 5.4655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.695001 |
| 4 7 | 1 1 | 109 | | -0.695004 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.043361 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.043361 |
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | 0.037327 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.037327 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.043361 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.043362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.035996
*******************************************************************************
--------------------------
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 0.3215757608 8.7505215793
2 0.4768123906 12.9747251556
3 1.0061851916 27.3796918351
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.702306724031104
@@ 6 2 -196.547070094255872
@@ 6 3 -196.017697293214383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1094 %
Double Excitation Contribution (+/-): 0.2335 % / 0.6571 %
||T1||/||T2|| : 10.5494
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 | | 0.975363 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037104 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.024212 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9791 %
Double Excitation Contribution (+/-): 0.2648 % / 0.7561 %
||T1||/||T2|| : 9.8462
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 | | 0.974752 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.041026 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028005 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.035002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0278 %
Double Excitation Contribution (+/-): 0.2467 % / 0.7254 %
||T1||/||T2|| : 10.0927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | 0.700123 |
| 4 7 | 1 1 | 109 | | -0.700057 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.030384 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.026543 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.030243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019720
*******************************************************************************
--------------------------
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 0.3391002687 9.2273876971
2 0.4802856626 13.0692376954
3 1.0251021976 27.8944497546
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.684782216123125
@@ 7 2 -196.543596822221900
@@ 7 3 -195.998780287171229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9722 %
Double Excitation Contribution : 3.0278 %
||T1||/||T2|| : 5.6593
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 | | 0.961227 |
| 1 7 | 2 1 | 91 | | 0.200929 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037970 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082592 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.060794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7094 %
Double Excitation Contribution : 3.2906 %
||T1||/||T2|| : 5.4212
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 | | -0.199342 |
| 1 7 | 2 1 | 91 | | 0.959154 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.068092 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.088432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7608 %
Double Excitation Contribution : 3.2392 %
||T1||/||T2|| : 5.4655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | -0.695005 |
| 4 6 | 1 1 | 82 | | 0.695000 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.043362 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.043361 |
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.037327 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.037327 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.043360 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.043362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.035996
*******************************************************************************
--------------------------
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 0.3215757606 8.7505215752
2 0.4768123911 12.9747251715
3 1.0061851904 27.3796918035
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.702306724184041
@@ 7 2 -196.547070093671124
@@ 7 3 -196.017697294373392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1094 %
Double Excitation Contribution (+/-): 0.2335 % / 0.6571 %
||T1||/||T2|| : 10.5494
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 | | 0.975363 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.024212 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037104 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9791 %
Double Excitation Contribution (+/-): 0.2648 % / 0.7561 %
||T1||/||T2|| : 9.8462
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 | | 0.974752 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028005 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.035002 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.041026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0278 %
Double Excitation Contribution (+/-): 0.2467 % / 0.7254 %
||T1||/||T2|| : 10.0927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.700090 |
| 4 6 | 1 1 | 82 | | 0.700090 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.026543 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.030384 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.030243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019720
*******************************************************************************
--------------------------
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 0.3512955030 9.5592369031
2 0.3566923547 9.7060927088
3 1.0758413700 29.2751328671
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.672586981824537
@@ 8 2 -196.667190130104672
@@ 8 3 -195.948041114851037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9135 %
Double Excitation Contribution : 3.0865 %
||T1||/||T2|| : 5.6035
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 | | 0.694506 |
| 3 6 | 1 1 | 55 | | 0.694506 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.059741 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.050809 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.059741 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.050809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0587 %
Double Excitation Contribution : 2.9413 %
||T1||/||T2|| : 5.7444
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 | | 0.694950 |
| 3 6 | 1 1 | 55 | | -0.694950 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.059797 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.048100 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.059797 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0067 %
Double Excitation Contribution : 99.9933 %
||T1||/||T2|| : 0.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 71 | | -0.002555 |
| 2 7 | 3 1 | 72 | | 0.004479 |
| 3 6 | 2 1 | 56 | | -0.002555 |
| 3 6 | 3 1 | 57 | | 0.004479 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.602174 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.302746 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.602169 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.302744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
*******************************************************************************
--------------------------
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 0.3422843979 9.3140322601
2 0.3583790964 9.7519912849
3 1.0256931816 27.9105312464
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.681598086924083
@@ 8 2 -196.665503388418131
@@ 8 3 -195.998189303202878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0995 %
Double Excitation Contribution (+/-): 0.2141 % / 0.6863 %
||T1||/||T2|| : 10.4905
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 | | 0.701661 |
| 3 6 | 1 1 | 55 | | 0.701661 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028277 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024762 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028277 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.024762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0421 %
Double Excitation Contribution (+/-): 0.2287 % / 0.7292 %
||T1||/||T2|| : 10.1682
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 | | 0.702071 |
| 3 6 | 1 1 | 55 | | -0.702071 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.028176 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.025888 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028176 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0102 %
Double Excitation Contribution (+/-): 90.4681 % / 9.5217 %
||T1||/||T2|| : 0.0101
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 | | 0.006180 |
| 2 7 | 3 1 | 72 | | -0.002777 |
| 3 6 | 1 1 | 55 | | -0.006180 |
| 3 6 | 3 1 | 57 | | 0.002777 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.912070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.002019
Printed all double excitations greater than 0.199990
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 : -197.0238824848164541
Iter. 1: Coupled cluster CC3 energy : -197.0360307419771857
Iter. 2: Coupled cluster CC3 energy : -197.0357351158145036
Iter. 3: Coupled cluster CC3 energy : -197.0358547136451079
Iter. 4: Coupled cluster CC3 energy : -197.0358934857632960
Iter. 5: Coupled cluster CC3 energy : -197.0358845508354477
Iter. 6: Coupled cluster CC3 energy : -197.0358845043270151
Iter. 7: Coupled cluster CC3 energy : -197.0358846639952901
Iter. 8: Coupled cluster CC3 energy : -197.0358846306343708
Iter. 9: Coupled cluster CC3 energy : -197.0358846323629507
CC3 energy converged to within 0.10D-07 is -197.035884632363
Final 2-norm of the CC vector function: 1.48101101D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4934467705
Total RSTAR energy: -197.0238824848
Total CC3 energy: -197.0358846324
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.005946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6292258575 17.1221065639
2 0.7316210921 19.9084226344
3 0.7364213265 20.0390436569
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.406658774840793
@@ 1 2 -196.304263540218699
@@ 1 3 -196.299463305822229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7091 %
Double Excitation Contribution : 3.2909 %
||T1||/||T2|| : 5.4209
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 | | -0.693671 |
| 7 7 | 1 1 | 128 | | 0.693671 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.073125 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.073125 |
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.036890 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.036890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1999 %
Double Excitation Contribution : 99.8001 %
||T1||/||T2|| : 0.0448
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 | | 0.010060 |
| 3 3 | 1 1 | 70 | | -0.010060 |
| 6 6 | 1 1 | 113 | | -0.029902 |
| 7 7 | 1 1 | 128 | | 0.029900 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.267299 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.267300 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.550804 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.224085 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.550805 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.224084 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.202824 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.202825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.008942
Printed all double excitations greater than 0.199800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4744 %
Double Excitation Contribution : 5.5256 %
||T1||/||T2|| : 4.1349
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 | | 0.677089 |
| 7 7 | 1 1 | 128 | | 0.677089 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.074341 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.117576 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.074341 |
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.048909 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.073029 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.048910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194396
Printed all double excitations greater than 0.047013
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= 0.736421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629084 17.118233
2 0.736098 20.030255
3 0.752364 20.472857
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= 0.752364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629091 17.118430
2 0.736121 20.030867
3 0.751258 20.442759
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= 0.751258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629089 17.118379
2 0.736117 20.030753
3 0.751331 20.444749
Converged root to diff. -0.000073 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.284553894251417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8098 %
Double Excitation Contribution : 3.1902 %
||T1||/||T2|| : 5.5087
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 | | -0.694037 |
| 7 7 | 1 1 | 128 | | 0.694037 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.072097 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.072097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1220 %
Double Excitation Contribution : 4.8780 %
||T1||/||T2|| : 4.4159
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 | | 0.679488 |
| 7 7 | 1 1 | 128 | | 0.679488 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.073135 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.114603 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.073135 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.057027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1414 %
Double Excitation Contribution : 99.8586 %
||T1||/||T2|| : 0.0376
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 | | 0.010544 |
| 3 3 | 1 1 | 70 | | -0.010544 |
| 6 6 | 1 1 | 113 | | -0.024335 |
| 7 7 | 1 1 | 128 | | 0.024335 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.267826 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.267826 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.548467 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.230275 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.548467 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.230275 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.201960 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.201960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.007522
Printed all double excitations greater than 0.199859
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= 0.736117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629084 17.118259
2 0.736099 20.030270
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.299785725063998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8130 %
Double Excitation Contribution : 3.1870 %
||T1||/||T2|| : 5.5116
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 | | -0.694049 |
| 7 7 | 1 1 | 128 | | 0.694049 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.072047 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.072047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1432 %
Double Excitation Contribution : 4.8568 %
||T1||/||T2|| : 4.4260
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 | | 0.679565 |
| 7 7 | 1 1 | 128 | | 0.679565 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.073070 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.114429 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.073070 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.056323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.044076
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629030 17.116783
Converged root to diff. 0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.406854400916473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8471 %
Double Excitation Contribution : 3.1529 %
||T1||/||T2|| : 5.5423
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 | | -0.694174 |
| 7 7 | 1 1 | 128 | | 0.694174 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.071657 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.071657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035513
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.067938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5930564856 16.1378878874
2 0.6133508411 16.6901253936
3 0.7746025158 21.0780066676
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.442828146780073
@@ 1 2 -196.422533791228943
@@ 1 3 -196.261282116557140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0460 %
Double Excitation Contribution (+/-): 0.5809 % / 0.3731 %
||T1||/||T2|| : 10.1892
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 | | 0.697025 |
| 7 7 | 1 1 | 128 | | 0.697025 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.052149 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.027204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8391 %
Double Excitation Contribution (+/-): 0.2193 % / 0.9416 %
||T1||/||T2|| : 9.2270
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 | | 0.700141 |
| 7 7 | 1 1 | 128 | | -0.700141 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.060575 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.032563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2004 %
Double Excitation Contribution (+/-): 98.6199 % / 0.1797 %
||T1||/||T2|| : 0.1102
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 | | 0.074189 |
| 7 7 | 1 1 | 128 | | 0.074189 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.981801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.021913
Printed all double excitations greater than 0.198796
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= 0.774603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592557 16.124308
2 0.612989 16.680279
3 0.802963 21.849736
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= 0.802963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592599 16.125438
2 0.613024 16.681231
3 0.800527 21.783457
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= 0.800527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592592 16.125260
2 0.613017 16.681045
3 0.800738 21.789188
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= 0.800738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592593 16.125276
2 0.613018 16.681061
3 0.800720 21.788691
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.235164931821998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0829 %
Double Excitation Contribution (+/-): 0.5471 % / 0.3700 %
||T1||/||T2|| : 10.3941
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 | | 0.697151 |
| 7 7 | 1 1 | 128 | | 0.697151 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050887 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.023819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8855 %
Double Excitation Contribution (+/-): 0.2161 % / 0.8985 %
||T1||/||T2|| : 9.4193
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 | | 0.700312 |
| 7 7 | 1 1 | 128 | | -0.700312 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059362 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.029118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8924 %
Double Excitation Contribution (+/-): 98.9182 % / 0.1895 %
||T1||/||T2|| : 0.0949
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 | | -0.023166 |
| 3 3 | 1 1 | 70 | | -0.023166 |
| 6 6 | 1 1 | 113 | | 0.062360 |
| 7 7 | 1 1 | 128 | | 0.062360 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.982497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.018893
Printed all double excitations greater than 0.199106
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= 0.613018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592329 16.118084
2 0.612820 16.675690
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= 0.612820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592328 16.118070
2 0.612820 16.675677
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 -196.423064760701578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1018 %
Double Excitation Contribution (+/-): 0.5303 % / 0.3679 %
||T1||/||T2|| : 10.5043
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 | | 0.697216 |
| 7 7 | 1 1 | 128 | | 0.697216 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050156 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.022248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9097 %
Double Excitation Contribution (+/-): 0.2141 % / 0.8762 %
||T1||/||T2|| : 9.5245
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 | | 0.700400 |
| 7 7 | 1 1 | 128 | | -0.700400 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.058562 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.027569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020884
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592297 16.117233
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.443587187218498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1031 %
Double Excitation Contribution (+/-): 0.5293 % / 0.3676 %
||T1||/||T2|| : 10.5119
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 | | 0.697223 |
| 7 7 | 1 1 | 128 | | 0.697223 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050101 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.022198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018941
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.017395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3415386195 9.2937385973
2 0.7313930577 19.9022175003
3 0.8664660338 23.5777401502
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.694346012878640
@@ 2 2 -196.304491574708663
@@ 2 3 -196.169418598576897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7027 %
Double Excitation Contribution : 5.2973 %
||T1||/||T2|| : 4.2282
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 | | 0.969443 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.107413 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048105 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.131418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution : 99.9382 %
||T1||/||T2|| : 0.0249
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 | | 0.016358 |
| 5 6 | 1 1 | 81 | | 0.014499 |
| 5 6 | 2 1 | 82 | | -0.009862 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.584601 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.746281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.004973
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6135 %
Double Excitation Contribution : 97.3865 %
||T1||/||T2|| : 0.1638
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 | | 0.042337 |
| 5 6 | 2 1 | 82 | | -0.151972 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.656137 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.479069 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.415367 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.238306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.032333
Printed all double excitations greater than 0.197369
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= 0.866466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341124 9.282449
2 0.745955 20.298461
3 0.878621 23.908486
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= 0.878621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341156 9.283331
2 0.744853 20.268486
3 0.877702 23.883499
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= 0.877702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341153 9.283242
2 0.744936 20.270748
3 0.877772 23.885401
Converged root to diff. -0.000070 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.158112252297570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8398 %
Double Excitation Contribution : 5.1602 %
||T1||/||T2|| : 4.2871
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 | | 0.970150 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.104970 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.047693 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.129117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194771
Printed all double excitations greater than 0.045432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0587 %
Double Excitation Contribution : 99.9413 %
||T1||/||T2|| : 0.0242
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 | | 0.016392 |
| 1 2 | 2 1 | 32 | | 0.004917 |
| 5 6 | 1 1 | 81 | | 0.013286 |
| 5 6 | 2 1 | 82 | | -0.009866 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.577951 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.748446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.004847
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2153 %
Double Excitation Contribution : 96.7847 %
||T1||/||T2|| : 0.1823
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 | | 0.044139 |
| 5 6 | 2 1 | 82 | | -0.169838 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.659742 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.477613 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.409871 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.227747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.035863
Printed all double excitations greater than 0.196758
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= 0.744936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340836 9.274611
2 0.756369 20.581852
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= 0.756369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340863 9.275353
2 0.755434 20.556392
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= 0.755434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340860 9.275270
2 0.755509 20.558449
Converged root to diff. -0.000076 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.280375508938960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9431 %
Double Excitation Contribution : 5.0569 %
||T1||/||T2|| : 4.3330
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 | | 0.970683 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.103122 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.047365 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.127356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0568 %
Double Excitation Contribution : 99.9432 %
||T1||/||T2|| : 0.0238
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 | | 0.016444 |
| 1 2 | 2 1 | 32 | | 0.005000 |
| 5 6 | 1 1 | 81 | | 0.012416 |
| 5 6 | 2 1 | 82 | | -0.009839 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.572814 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.750083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.004765
Printed all double excitations greater than 0.199943
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340089 9.254300
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340087 9.254249
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.695797228155612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2119 %
Double Excitation Contribution : 4.7881 %
||T1||/||T2|| : 4.4593
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 | | 0.972072 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.098296 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.046453 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.122685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043763
*******************************************************************************
--------------------------
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= 0.980439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3295674847 8.9679874493
2 0.7166533923 19.5011308022
3 0.7556973570 20.5635711266
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.706317147661736
@@ 2 2 -196.319231240102823
@@ 2 3 -196.280187275406263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3638 %
Double Excitation Contribution (+/-): 0.4507 % / 1.1856 %
||T1||/||T2|| : 7.7535
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 | | 0.985363 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045177 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.054481 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.058730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0548 %
Double Excitation Contribution (+/-): 88.7205 % / 11.2246 %
||T1||/||T2|| : 0.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.005261 |
| 5 6 | 1 1 | 81 | | 0.015078 |
| 5 6 | 2 1 | 82 | | -0.016135 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.225324 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.224948 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.902850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.004683
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5525 %
Double Excitation Contribution (+/-): 11.0395 % / 88.4080 %
||T1||/||T2|| : 0.0745
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 | | -0.059297 |
| 5 6 | 1 1 | 81 | | -0.022982 |
| 5 6 | 2 1 | 82 | | 0.033963 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.621291 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.318511 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.346863 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.500553 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.226595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.014866
Printed all double excitations greater than 0.199447
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= 0.755697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328894 8.949652
2 0.735502 20.014019
3 0.773506 21.048156
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= 0.773506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328938 8.950851
2 0.734135 19.976830
3 0.772208 21.012841
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= 0.772208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328929 8.950627
2 0.734235 19.979556
3 0.772302 21.015418
Converged root to diff. -0.000095 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.263582198780227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4275 %
Double Excitation Contribution (+/-): 0.4315 % / 1.1410 %
||T1||/||T2|| : 7.9115
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 | | 0.985688 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.043507 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.052825 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.057131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0514 %
Double Excitation Contribution (+/-): 86.7245 % / 13.2241 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.005752 |
| 5 6 | 1 1 | 81 | | 0.013384 |
| 5 6 | 2 1 | 82 | | -0.016680 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.226296 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.244880 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.891131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.004533
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6028 %
Double Excitation Contribution (+/-): 13.0186 % / 86.3786 %
||T1||/||T2|| : 0.0779
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 | | -0.061343 |
| 5 6 | 1 1 | 81 | | -0.022013 |
| 5 6 | 2 1 | 82 | | 0.037753 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.617916 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.345300 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.337591 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.495240 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.215415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.015529
Printed all double excitations greater than 0.199396
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= 0.734235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328838 8.948148
2 0.737123 20.058140
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= 0.737123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328856 8.948634
2 0.736907 20.052247
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= 0.736907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328855 8.948597
2 0.736923 20.052689
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.298961839348721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4375 %
Double Excitation Contribution (+/-): 0.4285 % / 1.1339 %
||T1||/||T2|| : 7.9373
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 | | 0.985742 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.043259 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.052571 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.056885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0510 %
Double Excitation Contribution (+/-): 86.3865 % / 13.5626 %
||T1||/||T2|| : 0.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.005839 |
| 5 6 | 1 1 | 81 | | 0.013137 |
| 5 6 | 2 1 | 82 | | -0.016756 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.226404 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.248158 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.889153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.004514
Printed all double excitations greater than 0.199949
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327954 8.924094
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327959 8.924214
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.707925802227464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5239 %
Double Excitation Contribution (+/-): 0.4030 % / 1.0731 %
||T1||/||T2|| : 8.1699
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 | | 0.986188 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.040992 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.050283 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.054656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024299
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.017395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3415386195 9.2937385973
2 0.7313930577 19.9022175006
3 0.8664660338 23.5777401504
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.694346012879777
@@ 3 2 -196.304491574699568
@@ 3 3 -196.169418598569024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7027 %
Double Excitation Contribution : 5.2973 %
||T1||/||T2|| : 4.2282
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 | | 0.969443 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048105 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.107413 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.131418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution : 99.9382 %
||T1||/||T2|| : 0.0249
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 | | 0.016358 |
| 5 7 | 1 1 | 89 | | 0.014499 |
| 5 7 | 2 1 | 90 | | -0.009862 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.584601 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.746281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.004973
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6135 %
Double Excitation Contribution : 97.3865 %
||T1||/||T2|| : 0.1638
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 | | 0.042337 |
| 5 7 | 2 1 | 90 | | -0.151972 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.479071 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.656135 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.238303 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.415370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.032333
Printed all double excitations greater than 0.197369
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= 0.866466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341124 9.282449
2 0.745955 20.298461
3 0.878621 23.908486
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= 0.878621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341156 9.283331
2 0.744853 20.268486
3 0.877702 23.883499
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= 0.877702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341153 9.283242
2 0.744936 20.270748
3 0.877772 23.885401
Converged root to diff. -0.000070 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.158112252297343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8398 %
Double Excitation Contribution : 5.1602 %
||T1||/||T2|| : 4.2871
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 | | 0.970150 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.047693 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.104970 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.129117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194771
Printed all double excitations greater than 0.045432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0587 %
Double Excitation Contribution : 99.9413 %
||T1||/||T2|| : 0.0242
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 | | 0.016392 |
| 1 3 | 2 1 | 40 | | 0.004917 |
| 5 7 | 1 1 | 89 | | 0.013286 |
| 5 7 | 2 1 | 90 | | -0.009866 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.577951 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.748446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.004847
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2153 %
Double Excitation Contribution : 96.7847 %
||T1||/||T2|| : 0.1823
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 | | 0.044139 |
| 5 7 | 2 1 | 90 | | -0.169838 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.477615 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.659740 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.227745 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.409873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.035863
Printed all double excitations greater than 0.196758
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= 0.744936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340836 9.274611
2 0.756369 20.581852
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= 0.756369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340863 9.275353
2 0.755434 20.556392
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= 0.755434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340860 9.275270
2 0.755509 20.558449
Converged root to diff. -0.000076 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.280375508938789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9431 %
Double Excitation Contribution : 5.0569 %
||T1||/||T2|| : 4.3330
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 | | 0.970683 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.047365 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.103122 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.127356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0568 %
Double Excitation Contribution : 99.9432 %
||T1||/||T2|| : 0.0238
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 | | 0.016444 |
| 1 3 | 2 1 | 40 | | 0.005000 |
| 5 7 | 1 1 | 89 | | 0.012416 |
| 5 7 | 2 1 | 90 | | -0.009839 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.572814 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.750083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.004765
Printed all double excitations greater than 0.199943
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340089 9.254300
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340087 9.254249
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.695797228155499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2119 %
Double Excitation Contribution : 4.7881 %
||T1||/||T2|| : 4.4593
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 | | 0.972072 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.046453 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.098296 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.122685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043763
*******************************************************************************
--------------------------
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= 0.980439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3295674836 8.9679874181
2 0.7166533921 19.5011307967
3 0.7556973564 20.5635711127
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.706317148808608
@@ 3 2 -196.319231240302088
@@ 3 3 -196.280187275918280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3638 %
Double Excitation Contribution (+/-): 0.4507 % / 1.1856 %
||T1||/||T2|| : 7.7535
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 | | 0.985363 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.054481 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.058730 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0548 %
Double Excitation Contribution (+/-): 88.7205 % / 11.2246 %
||T1||/||T2|| : 0.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.005261 |
| 5 7 | 1 1 | 89 | | 0.015078 |
| 5 7 | 2 1 | 90 | | -0.016135 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.224942 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.902850 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.225324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.004683
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5525 %
Double Excitation Contribution (+/-): 11.0395 % / 88.4080 %
||T1||/||T2|| : 0.0745
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 | | -0.059297 |
| 5 7 | 1 1 | 89 | | -0.022982 |
| 5 7 | 2 1 | 90 | | 0.033963 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.346981 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.621174 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.226477 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.318511 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.500670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.014866
Printed all double excitations greater than 0.199447
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= 0.755697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328894 8.949652
2 0.735502 20.014019
3 0.773506 21.048156
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= 0.773506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328938 8.950851
2 0.734135 19.976830
3 0.772208 21.012841
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= 0.772208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328929 8.950627
2 0.734235 19.979556
3 0.772302 21.015418
Converged root to diff. -0.000095 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.263582198683622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4275 %
Double Excitation Contribution (+/-): 0.4315 % / 1.1410 %
||T1||/||T2|| : 7.9115
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 | | 0.985688 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.052825 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.057131 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.043507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0514 %
Double Excitation Contribution (+/-): 86.7245 % / 13.2241 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.005752 |
| 5 7 | 1 1 | 89 | | 0.013384 |
| 5 7 | 2 1 | 90 | | -0.016680 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.244876 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.891131 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.226296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.004533
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6028 %
Double Excitation Contribution (+/-): 13.0186 % / 86.3786 %
||T1||/||T2|| : 0.0779
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 | | -0.061343 |
| 5 7 | 1 1 | 89 | | -0.022013 |
| 5 7 | 2 1 | 90 | | 0.037753 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.337716 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.617791 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.215290 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.345300 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.495366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.015529
Printed all double excitations greater than 0.199396
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= 0.734235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328838 8.948148
2 0.737123 20.058140
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= 0.737123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328856 8.948634
2 0.736907 20.052247
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= 0.736907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328855 8.948597
2 0.736923 20.052689
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.298961839365347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4375 %
Double Excitation Contribution (+/-): 0.4285 % / 1.1339 %
||T1||/||T2|| : 7.9373
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 | | 0.985742 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.052571 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.056885 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.043259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0510 %
Double Excitation Contribution (+/-): 86.3865 % / 13.5626 %
||T1||/||T2|| : 0.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.005839 |
| 5 7 | 1 1 | 89 | | 0.013137 |
| 5 7 | 2 1 | 90 | | -0.016756 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.248157 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.889153 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.226404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.004514
Printed all double excitations greater than 0.199949
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327954 8.924094
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327959 8.924214
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.707925802226129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5239 %
Double Excitation Contribution (+/-): 0.4030 % / 1.0731 %
||T1||/||T2|| : 8.1699
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 | | 0.986188 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.050283 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.054656 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.040992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024299
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.987844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6285478628 17.1036573877
2 0.6292168755 17.1218621508
3 0.7331678283 19.9505114659
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.407336769612130
@@ 4 2 -196.406667756857019
@@ 4 3 -196.302716804074464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9043 %
Double Excitation Contribution : 4.0957 %
||T1||/||T2|| : 4.8390
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 | | 0.690408 |
| 7 6 | 1 1 | 55 | | -0.690408 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.067444 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.067444 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.067444 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.067444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3157 %
Double Excitation Contribution : 4.6843 %
||T1||/||T2|| : 4.5109
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 | | 0.688656 |
| 7 6 | 1 1 | 55 | | 0.688656 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.077605 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.067426 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.077605 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.067426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1048 %
Double Excitation Contribution : 99.8952 %
||T1||/||T2|| : 0.0324
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 | | 0.007434 |
| 3 2 | 1 1 | 17 | | 0.007434 |
| 6 7 | 1 1 | 70 | | -0.021596 |
| 7 6 | 1 1 | 55 | | -0.021596 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.809617 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.345614 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.345614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.006474
Printed all double excitations greater than 0.199895
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= 0.733168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628289 17.096603
2 0.629082 17.118199
3 0.752589 20.478981
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= 0.752589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628310 17.097172
2 0.629094 17.118524
3 0.751242 20.442346
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= 0.751242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628308 17.097127
2 0.629093 17.118494
3 0.751336 20.444904
Converged root to diff. -0.000094 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.284548209157464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0296 %
Double Excitation Contribution : 3.9704 %
||T1||/||T2|| : 4.9180
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 | | 0.690865 |
| 7 6 | 1 1 | 55 | | -0.690865 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.066419 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.066419 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.066419 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.066419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4732 %
Double Excitation Contribution : 4.5268 %
||T1||/||T2|| : 4.5925
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 | | 0.689230 |
| 7 6 | 1 1 | 55 | | 0.689230 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.076585 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066639 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.076585 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.066639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0767 %
Double Excitation Contribution : 99.9233 %
||T1||/||T2|| : 0.0277
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 | | 0.007767 |
| 3 2 | 1 1 | 17 | | 0.007767 |
| 6 7 | 1 1 | 70 | | -0.017923 |
| 7 6 | 1 1 | 55 | | -0.017923 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.807935 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.346028 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.346028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.005540
Printed all double excitations greater than 0.199923
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= 0.629093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628194 17.094031
2 0.629030 17.116768
Converged root to diff. 0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.406854963321535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0829 %
Double Excitation Contribution : 3.9171 %
||T1||/||T2|| : 4.9527
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 | | 0.691058 |
| 7 6 | 1 1 | 55 | | -0.691058 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.065916 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.065916 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065916 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.065916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5383 %
Double Excitation Contribution : 4.4617 %
||T1||/||T2|| : 4.6274
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 | | 0.689467 |
| 7 6 | 1 1 | 55 | | 0.689467 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.076098 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066235 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.076098 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.066235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042245
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628193 17.094003
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.407691570896674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0829 %
Double Excitation Contribution : 3.9171 %
||T1||/||T2|| : 4.9527
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 | | 0.691058 |
| 7 6 | 1 1 | 55 | | -0.691058 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.065916 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.065916 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065916 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.065916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039583
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.947728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6131982748 16.6859738519
2 0.6275392066 17.0762104569
3 0.6869315037 18.6923570741
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.422686357582307
@@ 4 2 -196.408345425789435
@@ 4 3 -196.348953128627159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8622 %
Double Excitation Contribution (+/-): 0.2178 % / 0.9200 %
||T1||/||T2|| : 9.3216
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 | | 0.700225 |
| 7 6 | 1 1 | 55 | | 0.700225 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032964 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.027019 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032964 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.027019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6325 %
Double Excitation Contribution (+/-): 0.2250 % / 1.1425 %
||T1||/||T2|| : 8.4927
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 | | -0.700213 |
| 7 6 | 1 1 | 55 | | 0.700213 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.023696 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.038317 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026580 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.038317 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026580 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.026634 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.026634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7612 %
Double Excitation Contribution (+/-): 0.0809 % / 99.1579 %
||T1||/||T2|| : 0.0876
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 | | 0.061526 |
| 7 6 | 1 1 | 55 | | -0.061526 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.813187 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.341629 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.341629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.017449
Printed all double excitations greater than 0.199237
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= 0.686932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612893 16.677666
2 0.627413 17.072789
3 0.707422 19.249943
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= 0.707422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612913 16.678216
2 0.627422 17.073021
3 0.705961 19.210189
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= 0.705961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612909 16.678111
2 0.627418 17.072926
3 0.706066 19.213043
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= 0.706066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612910 16.678119
2 0.627419 17.072933
3 0.706059 19.212838
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.329825809336882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8988 %
Double Excitation Contribution (+/-): 0.2151 % / 0.8861 %
||T1||/||T2|| : 9.4767
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 | | 0.700360 |
| 7 6 | 1 1 | 55 | | 0.700360 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032383 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026552 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032383 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6976 %
Double Excitation Contribution (+/-): 0.2220 % / 1.0804 %
||T1||/||T2|| : 8.7054
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 | | -0.700448 |
| 7 6 | 1 1 | 55 | | 0.700448 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.037716 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026303 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.037716 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026303 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.023646 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.023646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4105 %
Double Excitation Contribution (+/-): 0.0871 % / 99.5023 %
||T1||/||T2|| : 0.0642
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 | | 0.045091 |
| 7 6 | 1 1 | 55 | | -0.045091 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.812660 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.342883 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.342883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.012814
Printed all double excitations greater than 0.199589
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= 0.627419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612834 16.676060
2 0.627384 17.071994
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.408500370386520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9080 %
Double Excitation Contribution (+/-): 0.2142 % / 0.8778 %
||T1||/||T2|| : 9.5170
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 | | 0.700394 |
| 7 6 | 1 1 | 55 | | 0.700394 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032212 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026409 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032212 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7123 %
Double Excitation Contribution (+/-): 0.2210 % / 1.0668 %
||T1||/||T2|| : 8.7553
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 | | -0.700502 |
| 7 6 | 1 1 | 55 | | 0.700502 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.037549 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026202 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.037549 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026202 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.023038 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.023038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022696
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612797 16.675065
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.423087262955107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9080 %
Double Excitation Contribution (+/-): 0.2142 % / 0.8778 %
||T1||/||T2|| : 9.5170
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 | | 0.700394 |
| 7 6 | 1 1 | 55 | | 0.700394 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032212 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026409 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032212 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020900
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.095006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3544066799 9.6438963336
2 0.3752277907 10.2104675799
3 0.7812760535 21.2596028652
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.681477952452525
@@ 5 2 -196.660656841629702
@@ 5 3 -196.254608578886717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5336 %
Double Excitation Contribution : 4.4664 %
||T1||/||T2|| : 4.6248
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 | | 0.689512 |
| 3 7 | 1 1 | 129 | | -0.689509 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.057024 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.091593 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.057023 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.091592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0459 %
Double Excitation Contribution : 4.9541 %
||T1||/||T2|| : 4.3801
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 | | 0.688222 |
| 3 7 | 1 1 | 129 | | 0.688230 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.072383 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.092040 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.072382 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.092042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194983
Printed all double excitations greater than 0.044516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0179 %
Double Excitation Contribution : 99.9821 %
||T1||/||T2|| : 0.0134
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 | | 0.008369 |
| 2 6 | 3 1 | 116 | | -0.003906 |
| 3 7 | 1 1 | 129 | | -0.008371 |
| 3 7 | 3 1 | 131 | | 0.003907 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.616802 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | -0.301628 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.616803 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.301628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.002678
Printed all double excitations greater than 0.199982
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= 0.781276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353575 9.621274
2 0.374301 10.185258
3 0.811792 22.089975
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= 0.811792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353646 9.623197
2 0.374379 10.187365
3 0.809180 22.018907
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= 0.809180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353639 9.622997
2 0.374370 10.187132
3 0.809406 22.025061
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= 0.809406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353639 9.623015
2 0.374371 10.187152
3 0.809387 22.024529
Converged root to diff. 0.000020 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.226498069842563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7093 %
Double Excitation Contribution : 4.2907 %
||T1||/||T2|| : 4.7230
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 | | 0.690145 |
| 3 7 | 1 1 | 129 | | -0.690145 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054588 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.089082 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054588 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.089082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2699 %
Double Excitation Contribution : 4.7301 %
||T1||/||T2|| : 4.4879
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 | | 0.689033 |
| 3 7 | 1 1 | 129 | | 0.689033 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.069282 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.089179 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.069282 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.089179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195213
Printed all double excitations greater than 0.043498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0138 %
Double Excitation Contribution : 99.9862 %
||T1||/||T2|| : 0.0117
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 | | 0.007004 |
| 2 6 | 3 1 | 116 | | -0.003876 |
| 3 7 | 1 1 | 129 | | -0.007004 |
| 3 7 | 3 1 | 131 | | 0.003876 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.614694 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | -0.302938 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.614695 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.302939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.002347
Printed all double excitations greater than 0.199986
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= 0.374371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352820 9.600711
2 0.373482 10.162966
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= 0.373482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352818 9.600662
2 0.373480 10.162909
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.662404577448683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9005 %
Double Excitation Contribution : 4.0995 %
||T1||/||T2|| : 4.8366
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 | | 0.690836 |
| 3 7 | 1 1 | 129 | | -0.690836 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.051986 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.086267 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.051986 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.086267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5084 %
Double Excitation Contribution : 4.4916 %
||T1||/||T2|| : 4.6113
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 | | 0.689892 |
| 3 7 | 1 1 | 129 | | 0.689892 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.065984 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.086045 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.065984 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.086045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042387
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352786 9.599787
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.683098926179611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9081 %
Double Excitation Contribution : 4.0919 %
||T1||/||T2|| : 4.8413
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 | | 0.690864 |
| 3 7 | 1 1 | 129 | | -0.690864 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.051885 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.086156 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.051885 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.086156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040457
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.042371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3277212096 8.9177477482
2 0.3463075560 9.4235079606
3 0.7548823532 20.5413937468
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.708163422763903
@@ 5 2 -196.689577076381880
@@ 5 3 -196.281002279143962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7837 %
Double Excitation Contribution (+/-): 0.3803 % / 0.8359 %
||T1||/||T2|| : 9.0122
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 | | 0.698559 |
| 3 7 | 1 1 | 129 | | 0.698559 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.030605 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.028328 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034840 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.028328 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034840 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.030605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6808 %
Double Excitation Contribution (+/-): 0.3133 % / 1.0059 %
||T1||/||T2|| : 8.6488
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 | | 0.700141 |
| 3 7 | 1 1 | 129 | | -0.700141 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.024618 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.036728 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035168 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.036728 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035168 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0119 %
Double Excitation Contribution (+/-): 0.0339 % / 99.9541 %
||T1||/||T2|| : 0.0109
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 | | -0.007465 |
| 3 7 | 1 1 | 129 | | 0.007465 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.686405 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.686405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.002185
Printed all double excitations greater than 0.199988
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= 0.754882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326801 8.892718
2 0.345462 9.400505
3 0.781935 21.277535
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= 0.781935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326880 8.894866
2 0.345534 9.402467
3 0.779669 21.215875
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= 0.779669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326869 8.894559
2 0.345523 9.402162
3 0.779861 21.221093
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= 0.779861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326870 8.894585
2 0.345524 9.402188
3 0.779845 21.220653
Converged root to diff. 0.000016 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.256039978291284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.3639 % / 0.8059 %
||T1||/||T2|| : 9.1915
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 | | 0.698723 |
| 3 7 | 1 1 | 129 | | 0.698723 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.029450 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027317 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.033849 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027317 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.033849 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.029450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7309 %
Double Excitation Contribution (+/-): 0.3009 % / 0.9682 %
||T1||/||T2|| : 8.8202
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 | | 0.700320 |
| 3 7 | 1 1 | 129 | | -0.700320 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023580 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.035530 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034142 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.035530 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.034142 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0092 %
Double Excitation Contribution (+/-): 0.0370 % / 99.9538 %
||T1||/||T2|| : 0.0096
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 | | -0.006482 |
| 3 7 | 1 1 | 129 | | 0.006482 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.684931 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.684931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.001919
Printed all double excitations greater than 0.199991
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= 0.345524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325860 8.867091
2 0.344600 9.377044
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= 0.344600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325856 8.867001
2 0.344597 9.376953
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.691287944866417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8853 %
Double Excitation Contribution (+/-): 0.3446 % / 0.7701 %
||T1||/||T2|| : 9.4186
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 | | 0.698920 |
| 3 7 | 1 1 | 129 | | 0.698920 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.028078 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026114 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032647 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026114 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.032647 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.028078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
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 : 9.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7905 %
Double Excitation Contribution (+/-): 0.2863 % / 0.9232 %
||T1||/||T2|| : 9.0378
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 | | 0.700535 |
| 3 7 | 1 1 | 129 | | -0.700535 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022363 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.034087 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032896 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.034087 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032896 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021995
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325828 8.866242
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.710056236458314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8872 %
Double Excitation Contribution (+/-): 0.3440 % / 0.7688 %
||T1||/||T2|| : 9.4267
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 | | 0.698927 |
| 3 7 | 1 1 | 129 | | 0.698927 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.028038 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026077 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032609 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026077 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.032609 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.028038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021098
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.025102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409995055 9.2790685607
2 0.4818108081 13.1107390163
3 0.7725791050 21.0229468598
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.694885126821305
@@ 6 2 -196.554073824243346
@@ 6 3 -196.263305527322302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7023 %
Double Excitation Contribution : 4.2977 %
||T1||/||T2|| : 4.7189
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 | | 0.955915 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.107100 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.083924 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9960 %
Double Excitation Contribution : 5.0040 %
||T1||/||T2|| : 4.3571
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 | | 0.951820 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.045926 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.115844 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2928 %
Double Excitation Contribution : 99.7072 %
||T1||/||T2|| : 0.0542
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 | | 0.047698 |
| 1 6 | 3 1 | 84 | | -0.014111 |
| 1 6 | 4 1 | 85 | | 0.013825 |
| 4 7 | 1 1 | 109 | | 0.014111 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.362994 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.344620 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.827132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.010822
Printed all double excitations greater than 0.199707
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= 0.772579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340456 9.264289
2 0.481373 13.098820
3 0.800507 21.782906
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= 0.800507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340511 9.265766
2 0.481418 13.100040
3 0.797744 21.707717
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= 0.797744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340504 9.265579
2 0.481411 13.099853
3 0.798017 21.715156
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= 0.798017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340504 9.265597
2 0.481411 13.099872
3 0.797992 21.714454
Converged root to diff. 0.000026 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.237893122789274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8285 %
Double Excitation Contribution : 4.1715 %
||T1||/||T2|| : 4.7930
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 | | 0.956431 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.104741 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.081450 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.044624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1902 %
Double Excitation Contribution : 4.8098 %
||T1||/||T2|| : 4.4487
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 | | 0.952647 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.113246 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.091564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1969 %
Double Excitation Contribution : 99.8031 %
||T1||/||T2|| : 0.0444
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 | | 0.036818 |
| 1 6 | 3 1 | 84 | | -0.014008 |
| 1 6 | 4 1 | 85 | | 0.012829 |
| 4 7 | 1 1 | 109 | | 0.014008 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.406423 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.287527 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.824089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.008876
Printed all double excitations greater than 0.199803
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= 0.481411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339984 9.251431
2 0.480959 13.087556
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= 0.480959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339983 9.251407
2 0.480958 13.087529
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.554926766707240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9656 %
Double Excitation Contribution : 4.0344 %
||T1||/||T2|| : 4.8771
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 | | 0.956996 |
| 1 6 | 2 1 | 83 | | 0.196067 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.102116 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.078766 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3918 %
Double Excitation Contribution : 4.6082 %
||T1||/||T2|| : 4.5498
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 | | 0.953509 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.110344 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.088649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042933
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339797 9.246337
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339796 9.246328
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 -196.696088309644892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0151 %
Double Excitation Contribution : 3.9849 %
||T1||/||T2|| : 4.9087
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 | | 0.957233 |
| 1 6 | 2 1 | 83 | | 0.196169 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.101153 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.077793 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039924
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.006185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3245367223 8.8310934398
2 0.4791719851 13.0389329891
3 0.7629077206 20.7597751022
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.711347910096180
@@ 6 2 -196.556712647267915
@@ 6 3 -196.272976911757070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7225 %
Double Excitation Contribution (+/-): 0.3355 % / 0.9420 %
||T1||/||T2|| : 8.7907
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 | | 0.973767 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.049084 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034723 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.042864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3893 %
Double Excitation Contribution (+/-): 0.4397 % / 1.1710 %
||T1||/||T2|| : 7.8156
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 | | 0.972369 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.054390 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.040093 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.048162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3966 %
Double Excitation Contribution (+/-): 3.5328 % / 96.0706 %
||T1||/||T2|| : 0.0631
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 | | 0.038456 |
| 1 6 | 2 1 | 83 | | -0.028264 |
| 1 6 | 3 1 | 84 | | -0.028373 |
| 4 7 | 1 1 | 109 | | 0.028374 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.589786 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.725873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.012596
Printed all double excitations greater than 0.199603
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= 0.762908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323934 8.814697
2 0.478683 13.025639
3 0.787197 21.420733
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= 0.787197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323984 8.816057
2 0.478730 13.026904
3 0.785013 21.361293
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= 0.785013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323974 8.815793
2 0.478719 13.026600
3 0.785211 21.366685
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= 0.785211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323975 8.815817
2 0.478720 13.026628
3 0.785193 21.366196
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.250691352485774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7606 %
Double Excitation Contribution (+/-): 0.3252 % / 0.9143 %
||T1||/||T2|| : 8.9264
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 | | 0.973913 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.047912 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033550 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.041734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4586 %
Double Excitation Contribution (+/-): 0.4168 % / 1.1246 %
||T1||/||T2|| : 7.9923
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 | | 0.972640 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.053144 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.038859 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.046886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4063 %
Double Excitation Contribution (+/-): 1.3349 % / 98.2588 %
||T1||/||T2|| : 0.0639
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 | | 0.038282 |
| 1 6 | 2 1 | 83 | | -0.038140 |
| 1 6 | 3 1 | 84 | | -0.023191 |
| 4 7 | 1 1 | 109 | | 0.023194 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.531679 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.764962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.012748
Printed all double excitations greater than 0.199593
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= 0.478720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323393 8.799984
2 0.478215 13.012882
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= 0.478215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323392 8.799935
2 0.478213 13.012825
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.557672101262114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8014 %
Double Excitation Contribution (+/-): 0.3142 % / 0.8844 %
||T1||/||T2|| : 9.0792
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 | | 0.974077 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.046647 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.032319 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.040495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5294 %
Double Excitation Contribution (+/-): 0.3943 % / 1.0763 %
||T1||/||T2|| : 8.1853
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 | | 0.972919 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.051758 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.037501 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.045477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024254
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323153 8.793448
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323153 8.793427
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.712732108105001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8183 %
Double Excitation Contribution (+/-): 0.3097 % / 0.8720 %
||T1||/||T2|| : 9.1447
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 | | 0.974158 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.046115 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.031805 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.039984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021741
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.025102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409995055 9.2790685607
2 0.4818108081 13.1107390162
3 0.7725791050 21.0229468597
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.694885126821077
@@ 7 2 -196.554073824243545
@@ 7 3 -196.263305527326082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7023 %
Double Excitation Contribution : 4.2977 %
||T1||/||T2|| : 4.7189
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 | | 0.955915 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045185 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.107100 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.083924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9960 %
Double Excitation Contribution : 5.0040 %
||T1||/||T2|| : 4.3571
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 | | 0.951820 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.045926 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094187 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.115844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2928 %
Double Excitation Contribution : 99.7072 %
||T1||/||T2|| : 0.0542
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 | | 0.047698 |
| 1 7 | 3 1 | 92 | | 0.014111 |
| 1 7 | 4 1 | 93 | | 0.013825 |
| 4 6 | 1 1 | 82 | | 0.014111 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.344620 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.362994 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.827132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.010822
Printed all double excitations greater than 0.199707
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= 0.772579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340456 9.264289
2 0.481373 13.098820
3 0.800507 21.782906
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= 0.800507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340511 9.265766
2 0.481418 13.100040
3 0.797744 21.707717
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= 0.797744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340504 9.265579
2 0.481411 13.099853
3 0.798017 21.715156
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= 0.798017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340504 9.265597
2 0.481411 13.099872
3 0.797992 21.714454
Converged root to diff. 0.000026 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.237893122788932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8285 %
Double Excitation Contribution : 4.1715 %
||T1||/||T2|| : 4.7930
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 | | 0.956431 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.044624 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.104741 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.081450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1902 %
Double Excitation Contribution : 4.8098 %
||T1||/||T2|| : 4.4487
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 | | 0.952647 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.091564 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.113246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1969 %
Double Excitation Contribution : 99.8031 %
||T1||/||T2|| : 0.0444
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 | | 0.036818 |
| 1 7 | 3 1 | 92 | | 0.014008 |
| 1 7 | 4 1 | 93 | | 0.012829 |
| 4 6 | 1 1 | 82 | | 0.014008 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.287527 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.406423 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.824089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.008876
Printed all double excitations greater than 0.199803
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= 0.481411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339984 9.251431
2 0.480959 13.087556
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= 0.480959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339983 9.251407
2 0.480958 13.087529
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.554926766707212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9656 %
Double Excitation Contribution : 4.0344 %
||T1||/||T2|| : 4.8771
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 | | 0.956996 |
| 1 7 | 2 1 | 91 | | 0.196067 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043959 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.102116 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.078766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3918 %
Double Excitation Contribution : 4.6082 %
||T1||/||T2|| : 4.5498
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 | | 0.953509 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.088649 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.110344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042933
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339797 9.246337
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339796 9.246328
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 -196.696088309644864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0151 %
Double Excitation Contribution : 3.9849 %
||T1||/||T2|| : 4.9087
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 | | 0.957233 |
| 1 7 | 2 1 | 91 | | 0.196169 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043709 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.101153 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.077793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039924
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.006185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3245367223 8.8310934398
2 0.4791719851 13.0389329890
3 0.7629077207 20.7597751053
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.711347910096748
@@ 7 2 -196.556712647272036
@@ 7 3 -196.272976911641564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7225 %
Double Excitation Contribution (+/-): 0.3355 % / 0.9420 %
||T1||/||T2|| : 8.7907
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 | | 0.973767 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034723 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.049084 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.042864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3893 %
Double Excitation Contribution (+/-): 0.4397 % / 1.1710 %
||T1||/||T2|| : 7.8156
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 | | 0.972369 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.040093 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.048162 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.054390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3966 %
Double Excitation Contribution (+/-): 3.5328 % / 96.0706 %
||T1||/||T2|| : 0.0631
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 | | -0.038456 |
| 1 7 | 2 1 | 91 | | 0.028264 |
| 1 7 | 3 1 | 92 | | -0.028373 |
| 4 6 | 1 1 | 82 | | -0.028373 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.589777 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.725881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.012596
Printed all double excitations greater than 0.199603
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= 0.762908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323934 8.814697
2 0.478683 13.025639
3 0.787197 21.420733
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= 0.787197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323984 8.816057
2 0.478730 13.026904
3 0.785013 21.361293
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= 0.785013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323974 8.815793
2 0.478719 13.026600
3 0.785211 21.366685
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= 0.785211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323975 8.815817
2 0.478720 13.026628
3 0.785193 21.366196
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.250691352825271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7606 %
Double Excitation Contribution (+/-): 0.3252 % / 0.9143 %
||T1||/||T2|| : 8.9264
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 | | 0.973913 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033550 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.047912 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.041734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4586 %
Double Excitation Contribution (+/-): 0.4168 % / 1.1246 %
||T1||/||T2|| : 7.9923
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 | | 0.972640 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.038859 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.046886 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.053144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4063 %
Double Excitation Contribution (+/-): 1.3348 % / 98.2589 %
||T1||/||T2|| : 0.0639
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 | | -0.038282 |
| 1 7 | 2 1 | 91 | | 0.038140 |
| 1 7 | 3 1 | 92 | | -0.023193 |
| 4 6 | 1 1 | 82 | | -0.023193 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.531657 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.764986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.012748
Printed all double excitations greater than 0.199593
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= 0.478720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323393 8.799984
2 0.478215 13.012882
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= 0.478215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323392 8.799935
2 0.478213 13.012825
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.557672101260096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8014 %
Double Excitation Contribution (+/-): 0.3142 % / 0.8844 %
||T1||/||T2|| : 9.0792
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 | | 0.974077 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.032319 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.046647 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.040495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5294 %
Double Excitation Contribution (+/-): 0.3943 % / 1.0763 %
||T1||/||T2|| : 8.1853
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 | | 0.972919 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.037501 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.045477 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.051758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024254
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323153 8.793448
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323153 8.793427
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.712732108106394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8183 %
Double Excitation Contribution (+/-): 0.3097 % / 0.8720 %
||T1||/||T2|| : 9.1447
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 | | 0.974158 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.031805 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.046115 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.039984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021741
*******************************************************************************
--------------------------
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= 1.075841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3543476082 9.6422889113
2 0.3599907580 9.7958468272
3 0.7251457478 19.7322195526
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.681537024136077
@@ 8 2 -196.675893874392301
@@ 8 3 -196.310738884526444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5473 %
Double Excitation Contribution : 4.4527 %
||T1||/||T2|| : 4.6323
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 | | 0.689560 |
| 3 6 | 1 1 | 55 | | 0.689560 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.078946 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.069282 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.078946 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.069282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7263 %
Double Excitation Contribution : 4.2737 %
||T1||/||T2|| : 4.7328
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 | | 0.690124 |
| 3 6 | 1 1 | 55 | | -0.690124 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.079429 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.066568 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.079429 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.066568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0571 %
Double Excitation Contribution : 99.9429 %
||T1||/||T2|| : 0.0239
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 | | 0.016629 |
| 3 6 | 1 1 | 55 | | -0.016629 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.689938 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.689938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.004778
Printed all double excitations greater than 0.199943
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.725146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353454 9.617960
2 0.359064 9.770631
3 0.764555 20.804599
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.764555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353540 9.620308
2 0.359154 9.773070
3 0.760731 20.700546
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.760731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353529 9.620027
2 0.359143 9.772775
3 0.761107 20.710788
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353531 9.620054
2 0.359144 9.772804
3 0.761071 20.709783
Converged root to diff. 0.000037 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.274814093864819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7338 %
Double Excitation Contribution : 4.2662 %
||T1||/||T2|| : 4.7371
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 | | 0.690234 |
| 3 6 | 1 1 | 55 | | 0.690234 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.076315 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.066660 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.076315 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.066660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9090 %
Double Excitation Contribution : 4.0910 %
||T1||/||T2|| : 4.8419
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 | | 0.690783 |
| 3 6 | 1 1 | 55 | | -0.690783 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.076773 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.063913 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.076773 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.063913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0410 %
Double Excitation Contribution : 99.9590 %
||T1||/||T2|| : 0.0203
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 | | 0.014028 |
| 3 6 | 1 1 | 55 | | -0.014028 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.687958 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.687958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.004049
Printed all double excitations greater than 0.199959
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= 0.359144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352796 9.600077
2 0.358381 9.752056
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= 0.358381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352795 9.600035
2 0.358380 9.752012
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.677504769274037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9059 %
Double Excitation Contribution : 4.0941 %
||T1||/||T2|| : 4.8400
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 | | 0.690856 |
| 3 6 | 1 1 | 55 | | 0.690856 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.073866 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.064233 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.073866 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.064233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0772 %
Double Excitation Contribution : 3.9228 %
||T1||/||T2|| : 4.9489
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 | | 0.691392 |
| 3 6 | 1 1 | 55 | | -0.691392 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.074289 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.061466 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.074289 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.061466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196038
Printed all double excitations greater than 0.039612
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352783 9.599727
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.683101152430595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9059 %
Double Excitation Contribution : 4.0941 %
||T1||/||T2|| : 4.8400
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 | | 0.690856 |
| 3 6 | 1 1 | 55 | | 0.690856 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.073866 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.064233 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.073866 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.064233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040468
*******************************************************************************
--------------------------
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= 1.025693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3462515752 9.4219846455
2 0.3616383817 9.8406809486
3 0.7176733367 19.5288849010
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.689633057184608
@@ 8 2 -196.674246250697990
@@ 8 3 -196.318211295707926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6844 %
Double Excitation Contribution (+/-): 0.3124 % / 1.0031 %
||T1||/||T2|| : 8.6610
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 | | 0.700154 |
| 3 6 | 1 1 | 55 | | 0.700154 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.024543 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037659 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024543 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.034079 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037659 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.034079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5877 %
Double Excitation Contribution (+/-): 0.3379 % / 1.0744 %
||T1||/||T2|| : 8.3549
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 | | 0.700426 |
| 3 6 | 1 1 | 55 | | -0.700426 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.024681 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.037702 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.024681 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.035411 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037702 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.035411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0771 %
Double Excitation Contribution (+/-): 98.1509 % / 1.7720 %
||T1||/||T2|| : 0.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.019423 |
| 3 6 | 1 1 | 55 | | -0.019423 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.966105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.005553
Printed all double excitations greater than 0.199923
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.717673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345370 9.397992
2 0.360851 9.819251
3 0.749571 20.396875
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.749571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345452 9.400222
2 0.360922 9.821190
3 0.746659 20.317632
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345438 9.399840
2 0.360908 9.820810
3 0.746928 20.324955
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345439 9.399875
2 0.360909 9.820845
3 0.746904 20.324279
Converged root to diff. 0.000025 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.288981087645993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7362 %
Double Excitation Contribution (+/-): 0.2996 % / 0.9642 %
||T1||/||T2|| : 8.8390
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 | | 0.700339 |
| 3 6 | 1 1 | 55 | | 0.700339 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.023471 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.036522 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.023471 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.032911 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.036522 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.032911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6450 %
Double Excitation Contribution (+/-): 0.3234 % / 1.0316 %
||T1||/||T2|| : 8.5324
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 | | 0.700631 |
| 3 6 | 1 1 | 55 | | -0.700631 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.023598 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.036532 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.023598 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.034243 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.036532 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.034243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0590 %
Double Excitation Contribution (+/-): 97.9907 % / 1.9503 %
||T1||/||T2|| : 0.0243
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 | | 0.016959 |
| 3 6 | 1 1 | 55 | | -0.016959 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.963155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.004858
Printed all double excitations greater than 0.199941
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= 0.360909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344627 9.377791
2 0.360186 9.801153
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= 0.360186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344625 9.377719
2 0.360183 9.801081
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.675701507660222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7888 %
Double Excitation Contribution (+/-): 0.2867 % / 0.9245 %
||T1||/||T2|| : 9.0312
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 | | 0.700529 |
| 3 6 | 1 1 | 55 | | 0.700529 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022398 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.035346 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022398 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031716 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.035346 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.031716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7030 %
Double Excitation Contribution (+/-): 0.3090 % / 0.9879 %
||T1||/||T2|| : 8.7238
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 | | 0.700839 |
| 3 6 | 1 1 | 55 | | -0.700839 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.035322 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.033029 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.035322 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.033029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022777
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344604 9.377151
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.691280675299140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7905 %
Double Excitation Contribution (+/-): 0.2863 % / 0.9232 %
||T1||/||T2|| : 9.0377
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 | | 0.700535 |
| 3 6 | 1 1 | 55 | | 0.700535 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022366 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.035312 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022366 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031681 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.035312 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.031681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021995
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -196.4934467705
Total MP2 energy: -197.0238372420
Total CC2 energy: -197.0257389830
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6272348 | 17.06793 | 137662.134 | 97.70 |
| ^1Ag | 2 | 0.7231347 | 19.67750 | 158709.724 | 96.42 |
| ^1Ag | 3 | 1.1728057 | 31.91367 | 257401.098 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5887417 | 16.02048 | 129213.867 | 99.26 |
| ^3Ag | 2 | 0.6096680 | 16.58991 | 133806.667 | 99.15 |
| ^3Ag | 3 | 1.0974144 | 29.86216 | 240854.616 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3284793 | 8.93838 | 72092.882 | 96.12 |
| ^1B3u | 2 | 0.9633209 | 26.21330 | 211424.505 | 96.25 |
| ^1B3u | 3 | 1.1567036 | 31.47550 | 253867.085 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3165512 | 8.61380 | 69474.960 | 98.73 |
| ^3B3u | 2 | 0.9418978 | 25.63034 | 206722.673 | 98.85 |
| ^3B3u | 3 | 1.1462914 | 31.19218 | 251581.879 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3284792 | 8.93837 | 72092.855 | 96.12 |
| ^1B2u | 2 | 0.9633207 | 26.21329 | 211424.453 | 96.25 |
| ^1B2u | 3 | 1.1567034 | 31.47550 | 253867.060 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3165514 | 8.61380 | 69475.000 | 98.73 |
| ^3B2u | 2 | 0.9418976 | 25.63034 | 206722.637 | 98.85 |
| ^3B2u | 3 | 1.1462906 | 31.19215 | 251581.707 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6253454 | 17.01651 | 137247.456 | 97.23 |
| ^1B1g | 2 | 0.6272347 | 17.06793 | 137662.110 | 96.91 |
| ^1B1g | 3 | 1.3433678 | 36.55490 | 294835.156 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6096680 | 16.58991 | 133806.667 | 99.15 |
| ^3B1g | 2 | 0.6251045 | 17.00996 | 137194.581 | 99.04 |
| ^3B1g | 3 | 1.3433663 | 36.55486 | 294834.824 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3466261 | 9.43218 | 76075.640 | 96.87 |
| ^1B1u | 2 | 0.3663229 | 9.96815 | 80398.592 | 96.52 |
| ^1B1u | 3 | 1.1210733 | 30.50596 | 246047.143 | 94.97 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3195233 | 8.69467 | 70127.261 | 99.07 |
| ^3B1u | 2 | 0.3378853 | 9.19433 | 74157.247 | 98.99 |
| ^3B1u | 3 | 1.0896496 | 29.65088 | 239150.452 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3346598 | 9.10656 | 73449.345 | 96.94 |
| ^1B2g | 2 | 0.4733095 | 12.87941 | 103879.430 | 96.49 |
| ^1B2g | 3 | 1.0292860 | 28.00830 | 225902.168 | 97.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3178619 | 8.64946 | 69762.622 | 99.03 |
| ^3B2g | 2 | 0.4703690 | 12.79939 | 103234.052 | 98.82 |
| ^3B2g | 3 | 1.0094880 | 27.46957 | 221557.008 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3346598 | 9.10656 | 73449.330 | 96.94 |
| ^1B3g | 2 | 0.4733096 | 12.87941 | 103879.447 | 96.49 |
| ^1B3g | 3 | 1.0292859 | 28.00829 | 225902.148 | 97.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3178620 | 8.64946 | 69762.644 | 99.03 |
| ^3B3g | 2 | 0.4703691 | 12.79939 | 103234.088 | 98.82 |
| ^3B3g | 3 | 1.0094894 | 27.46960 | 221557.307 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3466261 | 9.43218 | 76075.627 | 96.87 |
| ^1Au | 2 | 0.3518675 | 9.57480 | 77225.984 | 96.97 |
| ^1Au | 3 | 1.4127453 | 38.44275 | 310061.741 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3378853 | 9.19433 | 74157.252 | 98.99 |
| ^3Au | 2 | 0.3533283 | 9.61455 | 77546.605 | 98.92 |
| ^3Au | 3 | 1.4127528 | 38.44296 | 310063.391 | 0.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.3985041420
2 ^1Ag -196.3026042653
3 ^1Ag -195.8529332759
1 ^3Ag -196.4369972821
2 ^3Ag -196.4160709443
3 ^3Ag -195.9283245959
1 ^1B3u -196.6972596382
2 ^1B3u -196.0624180503
3 ^1B3u -195.8690354244
1 ^3B3u -196.7091877684
2 ^3B3u -196.0838411707
3 ^3B3u -195.8794475887
1 ^1B2u -196.6972597633
2 ^1B2u -196.0624182863
3 ^1B2u -195.8690355367
1 ^3B2u -196.7091875882
2 ^3B2u -196.0838413341
3 ^3B2u -195.8794483729
1 ^1B1g -196.4003935539
2 ^1B1g -196.3985042539
3 ^1B1g -195.6823711575
1 ^3B1g -196.4160709443
2 ^3B1g -196.4006344694
3 ^3B1g -195.6823726666
1 ^1B1u -196.6791128616
2 ^1B1u -196.6594160428
3 ^1B1u -195.9046656997
1 ^3B1u -196.7062156688
2 ^3B1u -196.6878537003
3 ^3B1u -195.9360893386
1 ^1B2g -196.6910791410
2 ^1B2g -196.5524294681
3 ^1B2g -195.9964529629
1 ^3B2g -196.7078770861
2 ^3B2g -196.5553700302
3 ^3B2g -196.0162509661
1 ^1B3g -196.6910792097
2 ^1B3g -196.5524293923
3 ^1B3g -195.9964530547
1 ^3B3g -196.7078769836
2 ^3B3g -196.5553698627
3 ^3B3g -196.0162496069
1 ^1Au -196.6791129191
2 ^1Au -196.6738715046
3 ^1Au -195.6129937290
1 ^3Au -196.6878536775
2 ^3Au -196.6724106489
3 ^3Au -195.6129862088
Total SCF energy: -196.4934467705
Total RSTAR energy: -197.0257389830
Total CCSD energy: -197.0238824848
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6285418 | 17.10349 | 137948.969 | 97.58 |
| ^1Ag | 2 | 0.7386460 | 20.09958 | 162114.053 | 96.96 |
| ^1Ag | 3 | 1.0059460 | 27.37318 | 220779.633 | 0.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5893056 | 16.03582 | 129337.624 | 99.32 |
| ^3Ag | 2 | 0.6109683 | 16.62529 | 134092.041 | 99.19 |
| ^3Ag | 3 | 1.0679384 | 29.06008 | 234385.394 | 2.21 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3392155 | 9.23052 | 74449.199 | 96.57 |
| ^1B3u | 2 | 0.9690372 | 26.36884 | 212679.091 | 95.21 |
| ^1B3u | 3 | 1.0173952 | 27.68473 | 223292.437 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3260957 | 8.87352 | 71569.741 | 98.96 |
| ^3B3u | 2 | 0.9476629 | 25.78722 | 207987.959 | 98.76 |
| ^3B3u | 3 | 0.9804387 | 26.67909 | 215181.422 | 0.24 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3392155 | 9.23052 | 74449.199 | 96.57 |
| ^1B2u | 2 | 0.9690372 | 26.36884 | 212679.091 | 95.21 |
| ^1B2u | 3 | 1.0173952 | 27.68473 | 223292.437 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3260957 | 8.87352 | 71569.741 | 98.96 |
| ^3B2u | 2 | 0.9476629 | 25.78722 | 207987.959 | 98.76 |
| ^3B2u | 3 | 0.9804387 | 26.67909 | 215181.422 | 0.24 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6269882 | 17.06122 | 137607.999 | 97.11 |
| ^1B1g | 2 | 0.6285412 | 17.10348 | 137948.842 | 96.71 |
| ^1B1g | 3 | 0.9878443 | 26.88061 | 216806.751 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6109683 | 16.62529 | 134092.041 | 99.19 |
| ^3B1g | 2 | 0.6264374 | 17.04623 | 137487.115 | 99.07 |
| ^3B1g | 3 | 0.9477277 | 25.78898 | 208002.196 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3512956 | 9.55924 | 77100.464 | 96.91 |
| ^1B1u | 2 | 0.3726329 | 10.13986 | 81783.475 | 96.69 |
| ^1B1u | 3 | 1.0950061 | 29.79663 | 240326.050 | 9.13 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3228984 | 8.78651 | 70867.999 | 99.17 |
| ^3B1u | 2 | 0.3422844 | 9.31403 | 75122.740 | 99.10 |
| ^3B1u | 3 | 1.0423715 | 28.36437 | 228774.092 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3391003 | 9.22739 | 74423.906 | 96.97 |
| ^1B2g | 2 | 0.4802857 | 13.06924 | 105410.518 | 96.71 |
| ^1B2g | 3 | 1.0251022 | 27.89445 | 224983.925 | 96.76 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3215758 | 8.75052 | 70577.721 | 99.11 |
| ^3B2g | 2 | 0.4768124 | 12.97473 | 104648.223 | 98.98 |
| ^3B2g | 3 | 1.0061852 | 27.37969 | 220832.122 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3391003 | 9.22739 | 74423.906 | 96.97 |
| ^1B3g | 2 | 0.4802857 | 13.06924 | 105410.518 | 96.71 |
| ^1B3g | 3 | 1.0251022 | 27.89445 | 224983.925 | 96.76 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3215758 | 8.75052 | 70577.721 | 99.11 |
| ^3B3g | 2 | 0.4768124 | 12.97473 | 104648.223 | 98.98 |
| ^3B3g | 3 | 1.0061852 | 27.37969 | 220832.122 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3512955 | 9.55924 | 77100.450 | 96.91 |
| ^1Au | 2 | 0.3566924 | 9.70609 | 78284.922 | 97.06 |
| ^1Au | 3 | 1.0758414 | 29.27513 | 236119.886 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3422844 | 9.31403 | 75122.741 | 99.10 |
| ^3Au | 2 | 0.3583791 | 9.75199 | 78655.119 | 99.04 |
| ^3Au | 3 | 1.0256932 | 27.91053 | 225113.631 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.3953407300
2 ^1Ag -196.2852365036
3 ^1Ag -196.0179364491
1 ^3Ag -196.4345769022
2 ^3Ag -196.4129141864
3 ^3Ag -195.9559440427
1 ^1B3u -196.6846669736
2 ^1B3u -196.0548452372
3 ^1B3u -196.0064872735
1 ^3B3u -196.6977867479
2 ^3B3u -196.0762196046
3 ^3B3u -196.0434437785
1 ^1B2u -196.6846669733
2 ^1B2u -196.0548452371
3 ^1B2u -196.0064872736
1 ^3B2u -196.6977867486
2 ^3B2u -196.0762196046
3 ^3B2u -196.0434437779
1 ^1B1g -196.3968943039
2 ^1B1g -196.3953413081
3 ^1B1g -196.0360382344
1 ^3B1g -196.4129141864
2 ^3B1g -196.3974450887
3 ^3B1g -196.0761547393
1 ^1B1u -196.6725869208
2 ^1B1u -196.6512495524
3 ^1B1u -195.9288764210
1 ^3B1u -196.7009841184
2 ^3B1u -196.6815980948
3 ^3B1u -195.9815110128
1 ^1B2g -196.6847822161
2 ^1B2g -196.5435968222
3 ^1B2g -195.9987802872
1 ^3B2g -196.7023067240
2 ^3B2g -196.5470700943
3 ^3B2g -196.0176972932
1 ^1B3g -196.6847822161
2 ^1B3g -196.5435968222
3 ^1B3g -195.9987802872
1 ^3B3g -196.7023067242
2 ^3B3g -196.5470700937
3 ^3B3g -196.0176972944
1 ^1Au -196.6725869818
2 ^1Au -196.6671901301
3 ^1Au -195.9480411149
1 ^3Au -196.6815980869
2 ^3Au -196.6655033884
3 ^3Au -195.9981893032
Total SCF energy: -196.4934467705
Total RSTAR energy: -197.0238824848
Total CC3 energy: -197.0358846324
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6290302 | 17.11678 | 138056.177 | 96.85 |
| ^1Ag | 2 | 0.7360989 | 20.03027 | 161555.035 | 95.14 |
| ^1Ag | 3 | 0.7513307 | 20.44475 | 164898.035 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5922974 | 16.11723 | 129994.262 | 99.10 |
| ^3Ag | 2 | 0.6128199 | 16.67568 | 134498.414 | 98.91 |
| ^3Ag | 3 | 0.8007197 | 21.78869 | 175737.659 | 0.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3400874 | 9.25425 | 74640.557 | 95.21 |
| ^1B3u | 2 | 0.7555091 | 20.55845 | 165815.085 | 0.06 |
| ^1B3u | 3 | 0.8777724 | 23.88540 | 192648.768 | 3.22 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3279588 | 8.92421 | 71978.643 | 98.52 |
| ^3B3u | 2 | 0.7369228 | 20.05269 | 161735.857 | 0.05 |
| ^3B3u | 3 | 0.7723024 | 21.01542 | 169500.790 | 0.60 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3400874 | 9.25425 | 74640.557 | 95.21 |
| ^1B2u | 2 | 0.7555091 | 20.55845 | 165815.085 | 0.06 |
| ^1B2u | 3 | 0.8777724 | 23.88540 | 192648.768 | 3.22 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3279588 | 8.92421 | 71978.643 | 98.52 |
| ^3B2u | 2 | 0.7369228 | 20.05269 | 161735.857 | 0.05 |
| ^3B2u | 3 | 0.7723024 | 21.01542 | 169500.790 | 0.60 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6281931 | 17.09400 | 137872.439 | 96.08 |
| ^1B1g | 2 | 0.6290297 | 17.11677 | 138056.053 | 95.54 |
| ^1B1g | 3 | 0.7513364 | 20.44490 | 164899.283 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6127974 | 16.67506 | 134493.476 | 98.91 |
| ^3B1g | 2 | 0.6273843 | 17.07199 | 137694.928 | 98.71 |
| ^3B1g | 3 | 0.7060588 | 19.21284 | 154961.998 | 0.41 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3527857 | 9.59979 | 77427.512 | 95.91 |
| ^1B1u | 2 | 0.3734801 | 10.16291 | 81969.397 | 95.51 |
| ^1B1u | 3 | 0.8093866 | 22.02453 | 177639.816 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3258284 | 8.86624 | 71511.066 | 98.89 |
| ^3B1u | 2 | 0.3445967 | 9.37695 | 75630.230 | 98.79 |
| ^3B1u | 3 | 0.7798447 | 21.22065 | 171156.116 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3397963 | 9.24633 | 74576.672 | 96.02 |
| ^1B2g | 2 | 0.4809579 | 13.08753 | 105558.049 | 95.39 |
| ^1B2g | 3 | 0.7979915 | 21.71445 | 175138.891 | 0.20 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3231525 | 8.79343 | 70923.780 | 98.82 |
| ^3B2g | 2 | 0.4782125 | 13.01282 | 104955.518 | 98.53 |
| ^3B2g | 3 | 0.7851933 | 21.36620 | 172330.004 | 0.41 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3397963 | 9.24633 | 74576.672 | 96.02 |
| ^1B3g | 2 | 0.4809579 | 13.08753 | 105558.049 | 95.39 |
| ^1B3g | 3 | 0.7979915 | 21.71445 | 175138.891 | 0.20 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3231525 | 8.79343 | 70923.780 | 98.82 |
| ^3B3g | 2 | 0.4782125 | 13.01282 | 104955.518 | 98.53 |
| ^3B3g | 3 | 0.7851933 | 21.36620 | 172330.004 | 0.41 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3527835 | 9.59973 | 77427.023 | 95.91 |
| ^1Au | 2 | 0.3583799 | 9.75201 | 78655.288 | 96.08 |
| ^1Au | 3 | 0.7610705 | 20.70978 | 167035.674 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3446040 | 9.37715 | 75631.826 | 98.79 |
| ^3Au | 2 | 0.3601831 | 9.80108 | 79051.058 | 98.70 |
| ^3Au | 3 | 0.7469035 | 20.32428 | 163926.379 | 0.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.4068544009
2 ^1Ag -196.2997857251
3 ^1Ag -196.2845538943
1 ^3Ag -196.4435871872
2 ^3Ag -196.4230647607
3 ^3Ag -196.2351649318
1 ^1B3u -196.6957972282
2 ^1B3u -196.2803755089
3 ^1B3u -196.1581122523
1 ^3B3u -196.7079258022
2 ^3B3u -196.2989618393
3 ^3B3u -196.2635821988
1 ^1B2u -196.6957972282
2 ^1B2u -196.2803755089
3 ^1B2u -196.1581122523
1 ^3B2u -196.7079258022
2 ^3B2u -196.2989618394
3 ^3B2u -196.2635821987
1 ^1B1g -196.4076915709
2 ^1B1g -196.4068549633
3 ^1B1g -196.2845482092
1 ^3B1g -196.4230872630
2 ^3B1g -196.4085003704
3 ^3B1g -196.3298258093
1 ^1B1u -196.6830989262
2 ^1B1u -196.6624045774
3 ^1B1u -196.2264980698
1 ^3B1u -196.7100562365
2 ^3B1u -196.6912879449
3 ^3B1u -196.2560399783
1 ^1B2g -196.6960883096
2 ^1B2g -196.5549267667
3 ^1B2g -196.2378931228
1 ^3B2g -196.7127321081
2 ^3B2g -196.5576721013
3 ^3B2g -196.2506913525
1 ^1B3g -196.6960883096
2 ^1B3g -196.5549267667
3 ^1B3g -196.2378931228
1 ^3B3g -196.7127321081
2 ^3B3g -196.5576721013
3 ^3B3g -196.2506913528
1 ^1Au -196.6831011524
2 ^1Au -196.6775047693
3 ^1Au -196.2748140939
1 ^3Au -196.6912806753
2 ^3Au -196.6757015077
3 ^3Au -196.2889810876
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 172301.086 43477.259
Date and time (Linux) : Thu Jan 23 08:08:48 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 47 hours 51 minutes 45 seconds
Total wall time used in DALTON: 12 hours 4 minutes 39 seconds
Date and time (Linux) : Thu Jan 23 08:08:48 2020
Host name : nazare089.cluster
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