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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-11.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 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.55000000 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 0.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
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: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.218657 0.000000 1.000000 0.000000
IC 3.218657 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 157015.48 MHz ( 5.237473 cm-1)
@ Nuclear repulsion energy : 73.636363636364 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.58 seconds
Total CPU time used in HERMIT: 2.79 seconds
Total wall time used in HERMIT: 0.71 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
-26.697100 -2.324710 -0.502269
Huckel EHT eigenvalues for symmetry : 2
-1.035475
Huckel EHT eigenvalues for symmetry : 3
-1.035475
Huckel EHT eigenvalues for symmetry : 5
-26.497319 -1.208242 -0.140761
Huckel EHT eigenvalues for symmetry : 6
-0.424525
Huckel EHT eigenvalues for symmetry : 7
-0.424525
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:04:10 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 0.25 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -191.997846957 9.80D+00 -1.92D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.910884
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -193.941475688 2.66D+00 -1.94D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.895822
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -194.149963574 1.11D+00 -2.08D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.924961
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -194.182724038 1.46D-01 -3.28D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915674
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -194.184522715 3.93D-02 -1.80D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916541
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -194.184607068 4.21D-03 -8.44D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916288
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -194.184608138 8.43D-04 -1.07D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916312
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -194.184608159 3.90D-05 -2.04D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916305
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -194.184608159 3.23D-06 -5.49D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.916305
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -194.184608159 3.48D-07 -3.41D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -194.184608158813 3.48D-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 -26.70609864 -3.22659555 -1.30499686 0.44328366 0.57872493
1.24018469 1.64316194 1.94838952 2.67694267 4.06141558
4.18861340 4.97946767 5.21237535 5.77996986 8.24261151
10.80836435 10.88727031 12.55768558 12.79044338 14.82596668
15.30354294 15.48645009 15.62949532
2 B3u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941
4.58656056 4.81328634 6.49645522 11.45613782 12.42245247
13.54766965 14.32040009 14.58576489 20.05922661 31.60466532
35.16693471
3 B2u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941
4.58656056 4.81328634 6.49645522 11.45613782 12.42245247
13.54766965 14.32040009 14.58576489 20.05922661 31.60466532
35.16693471
4 B1g 1.24018469 4.18861340 5.21237535 10.88727031 12.79044338
14.82596668 15.48645009 30.57508887
5 B1u -26.61507016 -1.25383107 0.38286887 1.06097513 1.54192088
1.93196554 2.42699292 3.24163625 4.34872657 4.80031223
5.71435079 6.10571908 7.11417740 7.18490377 10.46737583
12.21621589 12.70527214 12.90922914 13.11580532 15.32649893
17.91576644 21.68053373
6 B2g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052
5.10895415 5.88313740 9.28808355 13.67394116 14.09033591
14.73962238 16.57036386 17.42745613 25.71919300 32.24060085
40.45746733
7 B3g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052
5.10895415 5.88313740 9.28808355 13.67394116 14.09033591
14.73962238 16.57036386 17.42745613 25.71919300 32.24060085
40.45746733
8 Au 1.93196554 4.80031223 7.11417740 12.70527214 12.90922914
15.32649893 22.11582517 31.46663846
E(LUMO) : 0.38286887 au (symmetry 5)
- E(HOMO) : -0.16535870 au (symmetry 7)
------------------------------------------
gap : 0.54822757 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.693 0.361
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -194.184608158813
@ Nuclear repulsion: 73.636363636364
@ Electronic energy: -267.820971795176
@ Final gradient norm: 0.000000347693
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 0.7070 -0.0202 0.0005 0.0779 0.0274 -0.0000 0.0829
2 F :s 0.0170 0.7874 0.2260 0.0813 -0.0035 -0.0000 0.5676
3 F :s 0.0024 -0.0243 0.0054 -0.7069 -0.8114 -0.0000 -2.1930
4 F :s -0.0037 -0.2419 0.1468 0.1758 -0.2190 -0.0000 -0.1820
5 F :s -0.0049 -0.1932 0.1359 2.7011 0.9261 0.0000 1.8170
6 F :pz -0.0346 -0.6430 0.7889 -0.2279 0.0950 0.0000 -0.2385
7 F :pz 0.0119 0.0291 -0.0253 0.1894 -0.0824 0.0000 -0.1134
8 F :pz 0.0189 0.2661 -0.1583 -0.8210 0.1076 -0.0000 -0.1013
9 F :pz 0.0084 0.1496 -0.1387 0.5533 -2.2532 -0.0000 -2.0848
10 F :dxx -0.0013 -0.0037 0.0054 -0.0287 -0.0142 0.0103 -0.0482
11 F :dyy -0.0013 -0.0037 0.0054 -0.0287 -0.0142 -0.0103 -0.0482
12 F :dzz 0.0026 0.0148 -0.0140 -0.0273 -0.0043 0.0000 0.0183
13 F :dxx -0.0002 -0.0098 0.0085 -0.0538 -0.0361 0.0178 -0.1250
14 F :dyy -0.0002 -0.0098 0.0085 -0.0538 -0.0361 -0.0178 -0.1250
15 F :dzz -0.0086 0.0081 -0.0000 -0.0518 -0.0850 0.0000 -0.1695
16 F :dxx -0.0002 -0.0030 0.0016 -0.4751 -0.3575 0.2759 -0.9551
17 F :dyy -0.0002 -0.0030 0.0016 -0.4751 -0.3575 -0.2759 -0.9551
18 F :dzz -0.0007 0.0028 -0.0213 -0.5966 0.1323 0.0000 0.7705
22 F :fxxz -0.0004 -0.0059 0.0000 0.0959 -0.0394 -0.0032 -0.0385
23 F :fyyz -0.0004 -0.0059 0.0000 0.0959 -0.0394 0.0032 -0.0385
24 F :fzzz -0.0001 -0.0098 0.0039 0.1110 -0.1227 0.0000 -0.2934
25 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 -0.0043 -0.0218
26 F :g500 -0.0003 0.0006 0.0000 -0.0179 -0.0165 -0.0000 -0.0435
27 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 -0.0009 -0.0128
28 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 0.0043 -0.0218
29 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 0.0009 -0.0128
30 F :g500 0.0007 0.0017 -0.0024 -0.0103 0.0063 0.0000 0.0200
Orbital 8 9 10 11 12 13
1 F :s 0.1980 -0.0100 0.1296 0.0000 0.3420 0.0000
2 F :s 1.1307 0.0006 0.2104 0.0000 0.7251 0.0000
3 F :s -1.4839 1.4362 -5.0121 0.0000 -3.7450 -0.0000
4 F :s 3.3787 8.2244 6.4546 0.0000 8.0352 0.0000
5 F :s 2.7627 -0.8361 1.5549 -0.0000 2.3356 0.0000
6 F :pz 0.4244 -0.2282 0.3118 -0.0000 -0.3904 0.0000
7 F :pz 0.1653 -4.2106 -2.0250 -0.0000 0.2518 -0.0000
8 F :pz -0.3693 20.1271 7.2785 0.0000 -1.2219 0.0000
9 F :pz 0.5382 0.9973 -1.4387 0.0000 0.4328 0.0000
10 F :dxx -0.0597 0.0036 -0.0754 0.0402 -0.1414 -0.0512
11 F :dyy -0.0597 0.0036 -0.0754 -0.0402 -0.1414 0.0512
12 F :dzz -0.0795 0.0029 -0.0243 -0.0000 -0.1524 0.0000
13 F :dxx -0.1262 -0.0239 -0.2831 0.0709 -0.3398 -0.0235
14 F :dyy -0.1262 -0.0239 -0.2831 -0.0709 -0.3398 0.0235
15 F :dzz -0.1205 -0.1827 -0.6237 -0.0000 -0.3504 -0.0000
16 F :dxx -0.8670 0.7659 -0.9854 -0.2018 -1.0825 0.1017
17 F :dyy -0.8670 0.7659 -0.9854 0.2018 -1.0825 -0.1017
18 F :dzz -1.8588 -4.4565 -0.4785 -0.0000 -1.7786 -0.0000
19 F :fxxz 0.0076 -0.0432 -0.0490 0.0072 0.0281 0.0334
20 F :fyyz 0.0076 -0.0432 -0.0490 -0.0072 0.0281 -0.0334
21 F :fzzz 0.0150 0.0047 -0.0216 -0.0000 0.0414 0.0000
22 F :fxxz 0.1177 -1.6652 -0.8599 -0.1706 0.2836 -0.3438
23 F :fyyz 0.1177 -1.6652 -0.8599 0.1706 0.2836 0.3438
24 F :fzzz 0.2361 -1.1432 -1.2559 -0.0000 0.5366 -0.0000
25 F :g500 -0.0202 0.0031 -0.0485 0.0245 -0.0475 -0.0358
26 F :g500 -0.0405 0.0063 -0.0970 0.0000 -0.0949 -0.0000
27 F :g500 -0.0466 0.0077 -0.0249 0.0204 -0.1028 -0.0271
28 F :g500 -0.0202 0.0031 -0.0485 -0.0245 -0.0475 0.0358
29 F :g500 -0.0466 0.0077 -0.0249 -0.0204 -0.1028 0.0271
30 F :g500 -0.0357 -0.0461 0.0233 0.0000 -0.0733 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546
2 F :px -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549
3 F :px -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890
4 F :px -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960
5 F :dxz -0.0206 0.0101 0.0259 0.0245 0.0000 0.0629 -0.0049
6 F :dxz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382
7 F :dxz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695
8 F :fxxx -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562
9 F :fxyy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562
10 F :fxzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717
11 F :fxxx 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508
12 F :fxyy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508
13 F :fxzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042
14 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133
15 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133
16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619
Orbital 8 9 10 11
1 F :px 0.1992 -0.0000 -1.7262 1.5514
2 F :px 1.5476 0.0000 1.8276 -1.8942
3 F :px -0.2367 0.0000 3.2237 -1.0279
4 F :px -0.0954 0.0000 0.2197 -0.3348
5 F :dxz 0.1858 0.0000 0.2098 -0.3017
6 F :dxz -0.8092 -0.0000 -0.3342 3.8654
7 F :dxz 1.0501 0.0000 0.7477 -0.6385
8 F :fxxx -0.0191 0.0312 -0.0316 0.0449
9 F :fxyy -0.0191 -0.0935 -0.0316 0.0449
10 F :fxzz 0.0123 -0.0000 -0.0376 -0.2144
11 F :fxxx 0.2685 -0.0351 -0.2590 -0.0915
12 F :fxyy 0.2685 0.1052 -0.2590 -0.0915
13 F :fxzz -1.1728 -0.0000 -1.0470 0.8910
14 F :g500 0.0853 -0.1165 -0.1493 -0.3824
15 F :g500 0.0853 0.3496 -0.1493 -0.3824
16 F :g500 0.2064 0.0000 0.3178 -0.6854
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546
2 F :py -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549
3 F :py -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890
4 F :py -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960
5 F :dyz -0.0206 0.0101 0.0259 0.0245 -0.0000 0.0629 -0.0049
6 F :dyz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382
7 F :dyz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695
8 F :fxxy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562
9 F :fyyy -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562
10 F :fyzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717
11 F :fxxy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508
12 F :fyyy 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508
13 F :fyzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042
14 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133
15 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133
16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619
Orbital 8 9 10 11
1 F :py 0.1992 -0.0000 -1.7262 1.5514
2 F :py 1.5476 0.0000 1.8276 -1.8942
3 F :py -0.2367 0.0000 3.2237 -1.0279
4 F :py -0.0954 0.0000 0.2197 -0.3348
5 F :dyz 0.1858 0.0000 0.2098 -0.3017
6 F :dyz -0.8092 -0.0000 -0.3342 3.8654
7 F :dyz 1.0501 0.0000 0.7477 -0.6385
8 F :fxxy -0.0191 -0.0935 -0.0316 0.0449
9 F :fyyy -0.0191 0.0312 -0.0316 0.0449
10 F :fyzz 0.0123 -0.0000 -0.0376 -0.2144
11 F :fxxy 0.2685 0.1052 -0.2590 -0.0915
12 F :fyyy 0.2685 -0.0351 -0.2590 -0.0915
13 F :fyzz -1.1728 -0.0000 -1.0470 0.8910
14 F :g500 0.0853 0.3496 -0.1493 -0.3824
15 F :g500 0.0853 -0.1165 -0.1493 -0.3824
16 F :g500 0.2064 0.0000 0.3178 -0.6854
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0206 0.0804 0.1025 -0.0000 0.0061 -0.0732 -0.2321
2 F :dxy 0.0356 0.1418 0.0470 0.0000 1.2180 1.8890 3.7754
3 F :dxy 0.5518 -0.4035 -0.2033 -0.0000 0.1501 0.0611 -0.0490
4 F :fxyz -0.0065 0.0144 -0.0667 0.0000 -0.3976 0.6357 -0.2299
5 F :fxyz -0.0064 -0.3411 0.6875 -0.0000 0.1180 -0.4456 0.2451
6 F :g500 -0.0087 0.0490 0.0717 -0.1835 -0.2259 -0.3061 -0.3441
7 F :g500 -0.0087 0.0490 0.0717 0.1835 -0.2259 -0.3061 -0.3441
8 F :g500 -0.0018 0.0408 0.0542 -0.0000 0.0559 0.0104 -0.9067
Orbital 8
1 F :dxy -3.7632
2 F :dxy 15.2716
3 F :dxy -0.4298
6 F :g500 -1.6308
7 F :g500 -1.6308
8 F :g500 -1.6312
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7103 -0.0008 0.0469 -0.0857 -0.0498 -0.0000 0.1428
2 F :s 0.0114 0.6050 0.3548 -0.1380 0.0757 -0.0000 0.7069
3 F :s -0.0020 0.0023 -0.3286 2.4568 -0.9214 -0.0000 -4.0411
4 F :s 0.0209 -0.1370 5.7732 43.9901 -57.0049 -0.0000 -72.8442
5 F :s -0.0061 0.2312 17.6964 -46.8195 -1.4403 0.0000 45.7659
6 F :pz -0.0292 0.4075 0.1201 0.2062 0.0433 0.0000 0.4104
7 F :pz 0.0228 -0.0166 -0.1174 2.4252 -1.6858 -0.0000 -5.2069
8 F :pz -0.0093 0.0395 -4.2957 -30.0898 39.4450 0.0000 56.6933
9 F :pz 0.0073 -0.0815 -4.4719 7.4598 1.6645 -0.0000 -6.1928
10 F :dxx -0.0011 0.0028 -0.0168 0.0223 0.0398 -0.0078 -0.0327
11 F :dyy -0.0011 0.0028 -0.0168 0.0223 0.0398 0.0078 -0.0327
12 F :dzz 0.0007 -0.0018 -0.0194 0.0790 -0.0181 -0.0000 -0.1400
13 F :dxx -0.0006 0.0036 -0.0647 0.2075 0.0455 -0.0737 -0.4309
14 F :dyy -0.0006 0.0036 -0.0647 0.2075 0.0455 0.0737 -0.4309
15 F :dzz -0.0061 0.0054 0.1842 0.2021 -0.7040 0.0000 -0.0446
16 F :dxx 0.0013 0.0015 -0.4667 4.2212 -2.1002 -0.8759 -7.1025
17 F :dyy 0.0013 0.0015 -0.4667 4.2212 -2.1002 0.8759 -7.1025
18 F :dzz 0.0031 -0.0308 0.2683 7.4333 -7.4360 -0.0000 -12.0872
19 F :fxxz -0.0004 0.0004 0.0070 0.0051 -0.0246 0.0053 -0.0061
20 F :fyyz -0.0004 0.0004 0.0070 0.0051 -0.0246 -0.0053 -0.0061
21 F :fzzz -0.0006 -0.0001 -0.0095 0.0467 -0.0119 -0.0000 -0.1096
22 F :fxxz 0.0015 -0.0022 0.1088 1.4308 -1.5318 0.2163 -2.8294
23 F :fyyz 0.0015 -0.0022 0.1088 1.4308 -1.5318 -0.2163 -2.8294
24 F :fzzz 0.0015 -0.0003 0.0535 1.2563 -1.2089 -0.0000 -2.5736
25 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 0.0039 0.0110
26 F :g500 -0.0002 0.0009 -0.0124 -0.0044 0.0448 0.0000 0.0221
27 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 -0.0261 -0.2017
28 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 -0.0039 0.0110
29 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 0.0261 -0.2017
30 F :g500 0.0003 -0.0009 -0.0115 0.0729 -0.0305 -0.0000 -0.1509
Orbital 8 9 10 11 12
1 F :s 0.1941 -0.1264 0.0000 -0.0534 0.3385
2 F :s 1.2396 -0.4857 0.0000 -0.2488 0.5504
3 F :s -1.1115 5.4455 0.0000 9.3650 -8.2859
4 F :s 66.6786 118.5882 0.0000 -37.6125 36.2578
5 F :s 15.4284 -34.6479 -0.0000 5.8906 27.5828
6 F :pz -0.1812 1.0693 0.0000 0.2894 0.4214
7 F :pz 1.4180 11.1916 0.0000 -8.8437 -2.2570
8 F :pz -45.1162-105.8467 -0.0000 29.0748 -8.8355
9 F :pz -3.2569 3.4267 0.0000 -0.7877 -4.2324
10 F :dxx -0.0710 -0.0127 -0.0093 0.0641 -0.1896
11 F :dyy -0.0710 -0.0127 0.0093 0.0641 -0.1896
12 F :dzz -0.0530 0.2732 0.0000 -0.1825 -0.1586
13 F :dxx -0.1999 0.6699 0.0886 -0.3784 -0.9002
14 F :dyy -0.1999 0.6699 -0.0886 -0.3784 -0.9002
15 F :dzz 0.7044 -0.2776 -0.0000 5.2116 0.2342
16 F :dxx 0.6258 9.4567 0.9545 -2.1121 -3.5395
17 F :dyy 0.6258 9.4567 -0.9545 -2.1121 -3.5395
18 F :dzz 6.3844 18.4675 0.0000 -3.6295 -1.2028
19 F :fxxz 0.0299 0.0059 -0.0242 0.1112 0.0300
20 F :fyyz 0.0299 0.0059 0.0242 0.1112 0.0300
21 F :fzzz -0.0011 0.2264 0.0000 -0.2962 -0.0896
22 F :fxxz 1.5383 5.7121 -0.8513 -0.6856 -0.6848
23 F :fyyz 1.5383 5.7121 0.8513 -0.6856 -0.6848
24 F :fzzz 1.1956 5.3158 0.0000 -2.2814 -0.7642
25 F :g500 -0.0398 -0.0483 -0.0051 0.0745 -0.0688
26 F :g500 -0.0796 -0.0967 -0.0000 0.1491 -0.1377
27 F :g500 -0.0340 0.3803 0.0919 -0.3950 -0.2159
28 F :g500 -0.0398 -0.0483 0.0051 0.0745 -0.0688
29 F :g500 -0.0340 0.3803 -0.0919 -0.3950 -0.2159
30 F :g500 0.0023 0.2941 0.0000 -0.2648 -0.1113
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663
2 F :px 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201
3 F :px 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188
4 F :px 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705
5 F :dxz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069
6 F :dxz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896
7 F :dxz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494
8 F :fxxx 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701
9 F :fxyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701
10 F :fxzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061
11 F :fxxx 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761
12 F :fxyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761
13 F :fxzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479
14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060
15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060
16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613
Orbital 8 9 10 11
1 F :px 0.9693 -0.7727 0.0000 -3.8833
2 F :px 3.1674 -2.0172 0.0000 1.3016
3 F :px -0.2095 -3.9512 -0.0000 9.8060
4 F :px 0.8910 -0.1797 0.0000 0.9592
5 F :dxz -0.3323 -0.4038 0.0000 0.0585
6 F :dxz -1.8086 5.7712 0.0000 -1.8854
7 F :dxz -2.5041 1.7415 0.0000 -1.6079
8 F :fxxx 0.0409 0.0043 0.0711 0.0593
9 F :fxyy 0.0409 0.0043 -0.2133 0.0593
10 F :fxzz 0.1273 -0.5069 -0.0000 -0.2386
11 F :fxxx 0.6657 0.1520 -0.1552 -0.7719
12 F :fxyy 0.6657 0.1520 0.4655 -0.7719
13 F :fxzz 1.9298 -0.8354 0.0000 -0.2640
14 F :g500 -0.1835 -0.6310 0.2002 0.1992
15 F :g500 -0.1835 -0.6310 -0.6005 0.1992
16 F :g500 -0.2591 0.0738 -0.0000 0.1521
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663
2 F :py 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201
3 F :py 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188
4 F :py 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705
5 F :dyz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069
6 F :dyz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896
7 F :dyz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494
8 F :fxxy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701
9 F :fyyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701
10 F :fyzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061
11 F :fxxy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761
12 F :fyyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761
13 F :fyzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479
14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060
15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060
16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613
Orbital 8 9 10 11
1 F :py 0.9693 -0.7727 0.0000 -3.8833
2 F :py 3.1674 -2.0172 0.0000 1.3016
3 F :py -0.2095 -3.9512 -0.0000 9.8060
4 F :py 0.8910 -0.1797 -0.0000 0.9592
5 F :dyz -0.3323 -0.4038 0.0000 0.0585
6 F :dyz -1.8086 5.7712 0.0000 -1.8854
7 F :dyz -2.5041 1.7415 0.0000 -1.6079
8 F :fxxy 0.0409 0.0043 -0.2133 0.0593
9 F :fyyy 0.0409 0.0043 0.0711 0.0593
10 F :fyzz 0.1273 -0.5069 -0.0000 -0.2386
11 F :fxxy 0.6657 0.1520 0.4655 -0.7719
12 F :fyyy 0.6657 0.1520 -0.1552 -0.7719
13 F :fyzz 1.9298 -0.8354 0.0000 -0.2640
14 F :g500 -0.1835 -0.6310 -0.6005 0.1992
15 F :g500 -0.1835 -0.6310 0.2002 0.1992
16 F :g500 -0.2591 0.0738 -0.0000 0.1521
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy -0.0155 0.0185 0.2742 -0.0000 -0.0186 -0.3265 -0.0802
2 F :dxy -0.1475 -0.1772 0.2217 -0.0000 -2.1606 3.9320 -1.5481
3 F :dxy -1.7517 -1.9090 1.0245 -0.0000 -1.1330 -0.4699 -0.5459
4 F :fxyz 0.0106 0.0484 -0.0406 0.0000 0.1110 0.0208 1.5797
5 F :fxyz 0.4325 1.7025 -1.8856 0.0000 1.7449 0.9767 1.1883
6 F :g500 0.0078 0.0102 0.1671 -0.2338 0.1677 -0.5695 0.0537
7 F :g500 0.0078 0.0102 0.1671 0.2338 0.1677 -0.5695 0.0537
8 F :g500 -0.0523 -0.1839 0.3009 -0.0000 -0.7317 -0.8244 -0.8587
Orbital 8
1 F :dxy -3.8074
2 F :dxy 15.5227
3 F :dxy -0.3937
4 F :fxyz -0.1061
5 F :fxyz -0.2065
6 F :g500 -1.6337
7 F :g500 -1.6337
8 F :g500 -1.5354
Total CPU time used in SIRIUS : 0.71 seconds
Total wall time used in SIRIUS : 0.38 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 -26.7061
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.6151
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 : -194.7230840843178612
Iter. 1: Coupled cluster CC2 energy : -194.7230457384223996
Iter. 2: Coupled cluster CC2 energy : -194.7247452222457582
Iter. 3: Coupled cluster CC2 energy : -194.7249760204891231
Iter. 4: Coupled cluster CC2 energy : -194.7249287070073365
Iter. 5: Coupled cluster CC2 energy : -194.7249246993445126
Iter. 6: Coupled cluster CC2 energy : -194.7249253175071146
Iter. 7: Coupled cluster CC2 energy : -194.7249253302772161
Iter. 8: Coupled cluster CC2 energy : -194.7249252927782095
Iter. 9: Coupled cluster CC2 energy : -194.7249252936392736
CC2 energy converged to within 0.10D-07 is -194.724925293639
Final 2-norm of the CC vector function: 2.04712351D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1846081588
Total MP2 energy: -194.7230840843
Total CC2 energy: -194.7249252936
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5548385975 15.0979262520
2 0.6802002455 18.5091902212
3 1.0951762133 29.8012607172
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.170086696105244
@@ 1 2 -194.044725048094932
@@ 1 3 -193.629749080357470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8992 %
Double Excitation Contribution : 2.1008 %
||T1||/||T2|| : 6.8265
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 | | 0.698389 |
| 7 7 | 1 1 | 128 | | -0.698388 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.058223 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.058223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1869 %
Double Excitation Contribution : 3.8131 %
||T1||/||T2|| : 5.0225
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 | | 0.685083 |
| 7 7 | 1 1 | 128 | | 0.685083 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066161 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.109653 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.066160 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.042105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9642 %
Double Excitation Contribution : 97.0358 %
||T1||/||T2|| : 0.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.165065 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.695849 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.695869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.034433
Printed all double excitations greater than 0.197014
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5104637697 13.8904257619
2 0.5332458078 14.5103565546
3 1.1562661108 31.4636013913
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.214461523964331
@@ 1 2 -194.191679485831855
@@ 1 3 -193.568659182790782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3919 %
Double Excitation Contribution (+/-): 0.3423 % / 0.2658 %
||T1||/||T2|| : 12.7846
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 | | 0.700213 |
| 7 7 | 1 1 | 128 | | 0.700213 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.041210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2763 %
Double Excitation Contribution (+/-): 0.1787 % / 0.5450 %
||T1||/||T2|| : 11.7121
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 | | 0.702422 |
| 7 7 | 1 1 | 128 | | -0.702422 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.047265 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.017026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2865 %
Double Excitation Contribution (+/-): 0.5419 % / 1.1716 %
||T1||/||T2|| : 7.5736
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 | | 0.511588 |
| 5 5 | 1 1 | 85 | | -0.831892 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 113 85 | (+) 6413 | -0.029225 |
| 6 5 6 5 | 1 1 1 1 | 113 85 | (-) 6413 | -0.045739 |
| 7 5 7 5 | 1 1 1 1 | 128 85 | (+) 8213 | -0.029225 |
| 7 5 7 5 | 1 1 1 1 | 128 85 | (-) 8213 | -0.045739 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.029879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026180
*******************************************************************************
--------------------------
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.***
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 0.2196948902 5.9782020657
2 0.8653464463 23.5472746256
3 1.1926133319 32.4526595874
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.505230403457688
@@ 2 2 -193.859578847317749
@@ 2 3 -193.532311961769096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8376 %
Double Excitation Contribution : 4.1624 %
||T1||/||T2|| : 4.7984
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 | | 0.976429 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.098636 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.119526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3312 %
Double Excitation Contribution : 4.6688 %
||T1||/||T2|| : 4.5187
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 | | -0.973547 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.108685 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.086002 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.077021 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.044628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.043215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0570 %
Double Excitation Contribution : 97.9430 %
||T1||/||T2|| : 0.1449
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 | | -0.139990 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.436434 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.229676 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.839648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.028684
Printed all double excitations greater than 0.197932
*******************************************************************************
--------------------------
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.***
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 0.2067043896 5.6247125620
2 0.8431890351 22.9443407955
3 1.1920622537 32.4376639872
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.518220904086292
@@ 2 2 -193.881736258549097
@@ 2 3 -193.532863039953725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7214 %
Double Excitation Contribution (+/-): 0.3908 % / 0.8877 %
||T1||/||T2|| : 8.7871
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 | | 0.988713 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.041608 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.049172 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.050244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7161 %
Double Excitation Contribution (+/-): 0.3846 % / 0.8993 %
||T1||/||T2|| : 8.7686
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 | | 0.987003 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.042777 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.034358 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.042650 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.023348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5025 %
Double Excitation Contribution (+/-): 0.5155 % / 83.9821 %
||T1||/||T2|| : 0.4283
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 | | 0.388507 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.625408 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.664579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.078746
Printed all double excitations greater than 0.183845
*******************************************************************************
--------------------------
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.***
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 0.2196946693 5.9781960562
2 0.8653467625 23.5472832285
3 1.1926133294 32.4526595202
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.505230624304431
@@ 3 2 -193.859578531164885
@@ 3 3 -193.532311964241018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8376 %
Double Excitation Contribution : 4.1624 %
||T1||/||T2|| : 4.7984
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 | | 0.976429 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.098636 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.119523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3314 %
Double Excitation Contribution : 4.6686 %
||T1||/||T2|| : 4.5188
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 | | -0.973548 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.108683 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.086000 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.044628 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.077021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0569 %
Double Excitation Contribution : 97.9431 %
||T1||/||T2|| : 0.1449
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 | | -0.139989 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.229664 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.436416 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.839659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.028684
Printed all double excitations greater than 0.197932
*******************************************************************************
--------------------------
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.***
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 0.2067045018 5.6247156164
2 0.8431870310 22.9442862609
3 1.1920621411 32.4376609243
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.518220791840747
@@ 3 2 -193.881738262658530
@@ 3 3 -193.532863152513613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7214 %
Double Excitation Contribution (+/-): 0.3908 % / 0.8877 %
||T1||/||T2|| : 8.7871
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 | | 0.988713 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.049171 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.050245 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.041608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7160 %
Double Excitation Contribution (+/-): 0.3846 % / 0.8994 %
||T1||/||T2|| : 8.7682
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 | | 0.987002 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.042776 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.023357 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.042652 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.034356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4980 %
Double Excitation Contribution (+/-): 0.5174 % / 83.9846 %
||T1||/||T2|| : 0.4283
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 | | 0.388455 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.623897 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.666133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.078735
Printed all double excitations greater than 0.183850
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5516203585 15.0103535140
2 0.5548387316 15.0979299010
3 1.0968388725 29.8465039748
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.173304935110963
@@ 4 2 -194.170086562008180
@@ 4 3 -193.628086421185458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4744 %
Double Excitation Contribution : 2.5256 %
||T1||/||T2|| : 6.2125
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 | | -0.696558 |
| 7 6 | 1 1 | 55 | | 0.696558 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.052723 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.052723 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052723 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.052723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9659 %
Double Excitation Contribution : 3.0341 %
||T1||/||T2|| : 5.6532
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 | | 0.695051 |
| 7 6 | 1 1 | 55 | | 0.695051 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.060957 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.054932 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.060957 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.054932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0818 %
Double Excitation Contribution : 99.9182 %
||T1||/||T2|| : 0.0286
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 | | -0.019378 |
| 7 6 | 1 1 | 55 | | -0.019378 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.999477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005721
Printed all double excitations greater than 0.199918
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5332458078 14.5103565546
2 0.5505123384 14.9802027528
3 1.0968368771 29.8464496787
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.191679485830804
@@ 4 2 -194.174412955230281
@@ 4 3 -193.628088416527845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2763 %
Double Excitation Contribution (+/-): 0.1787 % / 0.5450 %
||T1||/||T2|| : 11.7121
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 | | 0.702422 |
| 7 6 | 1 1 | 55 | | 0.702422 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.025137 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.022128 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.025137 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.022128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1186 %
Double Excitation Contribution (+/-): 0.1873 % / 0.6941 %
||T1||/||T2|| : 10.6046
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 | | -0.702451 |
| 7 6 | 1 1 | 55 | | 0.702451 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029613 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.023527 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.029613 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3261 %
Double Excitation Contribution (+/-): 0.0008 % / 99.6731 %
||T1||/||T2|| : 0.0572
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 | | 0.038600 |
| 7 6 | 1 1 | 55 | | -0.038600 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.998273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.011421
Printed all double excitations greater than 0.199674
*******************************************************************************
--------------------------
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.129
Start vector guessed from diagonal
... selected element no.114
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 0.2079121338 5.6575769539
2 0.2317417758 6.3060144983
3 1.1540407334 31.4030457893
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.517013159869578
@@ 5 2 -194.493183517857432
@@ 5 3 -193.570884560282735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8277 %
Double Excitation Contribution : 3.1723 %
||T1||/||T2|| : 5.5247
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 | | -0.694458 |
| 3 7 | 1 1 | 129 | | 0.694459 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047327 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.078696 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.047328 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.078696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3406 %
Double Excitation Contribution : 3.6594 %
||T1||/||T2|| : 5.1310
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 | | 0.692754 |
| 3 7 | 1 1 | 129 | | 0.692753 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.064415 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.080631 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.064416 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.080631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3761 %
Double Excitation Contribution : 95.6239 %
||T1||/||T2|| : 0.2139
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 | | 0.156778 |
| 5 1 | 1 2 | 29 | | -0.129029 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.690604 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.690624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.041838
Printed all double excitations greater than 0.195575
*******************************************************************************
--------------------------
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.129
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787598608 4.8643032534
2 0.1980767117 5.3899415043
3 1.1529647703 31.3737673463
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.546165432843907
@@ 5 2 -194.526848581970086
@@ 5 3 -193.571960523298372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1339 %
Double Excitation Contribution (+/-): 0.3039 % / 0.5622 %
||T1||/||T2|| : 10.6987
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 | | 0.700701 |
| 3 7 | 1 1 | 129 | | 0.700699 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.026902 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023216 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.027238 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023216 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027238 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.026903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0486 %
Double Excitation Contribution (+/-): 0.2652 % / 0.6862 %
||T1||/||T2|| : 10.2035
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 | | -0.701818 |
| 3 7 | 1 1 | 129 | | 0.701822 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021745 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.031404 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027754 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.031404 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027754 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.021745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1695 %
Double Excitation Contribution (+/-): 0.2955 % / 26.5350 %
||T1||/||T2|| : 1.6514
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 | | -0.764669 |
| 5 1 | 1 2 | 29 | | 0.359031 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.358770 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.358772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.171078
Printed all double excitations greater than 0.103596
*******************************************************************************
--------------------------
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 0.2230341997 6.0690692996
2 0.3648499133 9.9280711708
3 0.8923717868 24.2826715487
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.501891093953674
@@ 6 2 -194.360075380301055
@@ 6 3 -193.832553506842004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7577 %
Double Excitation Contribution : 3.2423 %
||T1||/||T2|| : 5.4628
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 | | 0.967290 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.093635 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.075210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4159 %
Double Excitation Contribution : 3.5841 %
||T1||/||T2|| : 5.1866
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 | | 0.964985 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.099088 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.084555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0989 %
Double Excitation Contribution : 1.9011 %
||T1||/||T2|| : 7.1833
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 | | -0.699925 |
| 4 7 | 1 1 | 109 | | 0.699911 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 17 1 1 | 67 47 | 6645 | 0.007640 |
| 1 1 5 2 | 8 16 1 1 | 94 46 | 6529 | -0.012696 |
| 1 1 5 2 | 6 17 1 1 | 92 47 | 6670 | -0.005919 |
| 2 1 6 2 | 6 16 1 1 | 119 46 | 6554 | 0.009953 |
| 1 4 5 3 | 5 2 1 1 | 91 59 | 8385 | 0.005919 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | 8269 | -0.009953 |
| 2 4 6 3 | 3 2 1 1 | 116 59 | 8410 | -0.007640 |
| 3 4 7 3 | 15 1 1 1 | 143 58 | 8294 | 0.012696 |
| 5 6 1 5 | 24 6 1 1 | 24 71 | 10034 | -0.008572 |
| 5 6 1 5 | 21 8 1 1 | 21 73 | 10317 | 0.008456 |
| 5 6 1 5 | 6 9 2 1 | 34 74 | 10473 | -0.005861 |
| 6 6 2 5 | 3 9 1 1 | 59 74 | 10498 | 0.005861 |
| 7 6 3 5 | 4 7 1 1 | 75 72 | 10228 | -0.005584 |
| 1 6 5 5 | 2 7 1 1 | 88 72 | 10241 | -0.008824 |
| 1 6 5 5 | 27 7 1 1 | 113 72 | 10266 | -0.008824 |
| 2 6 6 5 | 8 7 1 1 | 121 72 | 10274 | -0.007252 |
| 3 6 7 5 | 14 5 1 1 | 142 70 | 10009 | 0.008572 |
| 3 6 7 5 | 11 7 1 1 | 139 72 | 10292 | 0.008456 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.018821 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.013169 |
| 5 5 1 6 | 8 13 2 1 | 36 93 | 13192 | -0.017967 |
| 5 5 1 6 | 9 14 1 1 | 9 94 | 13308 | -0.014684 |
| 5 5 1 6 | 7 15 1 1 | 7 95 | 13449 | 0.009883 |
| 5 5 1 6 | 6 25 2 1 | 34 105 | 14906 | -0.005571 |
| 5 5 1 6 | 6 27 1 1 | 6 107 | 15164 | -0.009883 |
| 5 5 1 6 | 4 28 1 1 | 4 108 | 15305 | 0.006363 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.018844 |
| 6 5 2 6 | 2 25 1 1 | 58 105 | 14930 | 0.013169 |
| 6 5 2 6 | 2 26 1 1 | 58 106 | 15073 | 0.014685 |
| 6 5 2 6 | 15 27 1 1 | 71 107 | 15229 | -0.007044 |
| 7 5 3 6 | 3 14 1 1 | 74 94 | 13373 | -0.015935 |
| 7 5 3 6 | 14 25 1 1 | 85 105 | 14957 | 0.017965 |
| 1 5 5 6 | 13 14 1 1 | 99 94 | 13398 | 0.006519 |
| 1 5 5 6 | 12 15 1 1 | 98 95 | 13540 | 0.006212 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | 15113 | -0.006519 |
| 1 5 5 6 | 10 27 1 1 | 96 107 | 15254 | -0.007044 |
| 2 5 6 6 | 15 12 1 1 | 128 92 | 13141 | 0.005570 |
| 2 5 6 6 | 10 15 1 1 | 123 95 | 13565 | 0.006212 |
| 2 5 6 6 | 10 26 1 1 | 123 106 | 15138 | 0.015935 |
| 2 5 6 6 | 9 27 1 1 | 122 107 | 15280 | 0.006363 |
| 3 5 7 6 | 8 16 1 1 | 136 96 | 13721 | -0.007098 |
| 5 8 1 7 | 14 1 2 1 | 42 109 | 15486 | 0.007098 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.007900 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.007895 |
| 6 5 1 5 | 9 19 1 1 | 9 103 | 28429 | 0.008890 |
| 6 5 1 5 | 10 19 1 1 | 10 103 | 28430 | 0.006826 |
| 6 5 1 5 | 11 19 1 1 | 11 103 | 28431 | -0.007672 |
| 6 5 1 5 | 9 19 2 1 | 24 103 | 28444 | 0.007947 |
| 6 5 1 5 | 10 19 2 1 | 25 103 | 28445 | 0.006701 |
| 6 5 1 5 | 11 19 2 1 | 26 103 | 28446 | -0.007355 |
| 5 5 2 5 | 9 19 1 1 | 39 103 | 28459 | -0.008001 |
| 5 5 2 5 | 10 19 1 1 | 40 103 | 28460 | -0.008304 |
| 5 5 2 5 | 13 19 1 1 | 43 103 | 28463 | -0.007426 |
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.026990 |
| 2 5 5 5 | 2 19 1 1 | 68 103 | 28488 | 0.009817 |
| 2 5 5 5 | 3 19 1 1 | 69 103 | 28489 | 0.012283 |
| 2 5 5 5 | 15 25 1 1 | 81 109 | 29197 | 0.008673 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | 28402 | 0.014057 |
| 1 5 6 5 | 19 18 1 1 | 100 102 | 28404 | -0.009527 |
| 1 5 6 5 | 21 18 1 1 | 102 102 | 28406 | -0.008740 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | 28502 | -0.022170 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | 28503 | 0.007008 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | 28504 | 0.008589 |
| 1 5 6 5 | 15 25 1 1 | 96 109 | 29212 | 0.007334 |
| 6 7 1 7 | 6 7 2 1 | 21 134 | 32037 | 0.022167 |
| 6 7 1 7 | 7 7 2 1 | 22 134 | 32038 | -0.007008 |
| 6 7 1 7 | 8 7 2 1 | 23 134 | 32039 | -0.008589 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | 31952 | -0.014057 |
| 5 7 2 7 | 24 6 1 1 | 54 133 | 31954 | -0.009527 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | 31956 | 0.008741 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.026988 |
| 5 7 2 7 | 7 7 1 1 | 37 134 | 32053 | -0.009817 |
| 5 7 2 7 | 8 7 1 1 | 38 134 | 32054 | -0.012283 |
| 5 7 2 7 | 17 8 1 1 | 47 135 | 32179 | -0.007334 |
| 8 7 3 7 | 4 8 1 1 | 62 135 | 32194 | -0.008674 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | 31979 | -0.007946 |
| 2 7 5 7 | 14 6 1 1 | 80 133 | 31980 | -0.006701 |
| 2 7 5 7 | 15 6 1 1 | 81 133 | 31981 | 0.007355 |
| 1 7 6 7 | 13 6 1 1 | 94 133 | 31994 | -0.008890 |
| 1 7 6 7 | 14 6 1 1 | 95 133 | 31995 | -0.006826 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | 31996 | 0.007672 |
| 4 7 7 7 | 1 6 1 1 | 109 133 | 32009 | 0.008001 |
| 4 7 7 7 | 2 6 1 1 | 110 133 | 32010 | 0.008305 |
| 4 7 7 7 | 5 6 1 1 | 113 133 | 32013 | 0.007426 |
| 7 7 1 6 | 6 12 1 1 | 6 66 | 40606 | 0.007901 |
| 4 7 6 6 | 4 5 1 1 | 85 59 | 39873 | 0.009527 |
| 1 7 7 6 | 18 11 1 1 | 107 65 | 40591 | 0.007896 |
| 1 7 7 6 | 24 12 1 1 | 113 66 | 40713 | -0.009527 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | 48181 | -0.008824 |
| 7 1 2 3 | 10 27 1 1 | 26 65 | 48206 | 0.007252 |
| 6 1 3 3 | 10 27 1 1 | 41 65 | 48221 | -0.008456 |
| 4 1 5 3 | 6 27 1 1 | 52 65 | 48232 | 0.008456 |
| 3 1 6 3 | 10 26 1 1 | 64 64 | 48160 | 0.005584 |
| 2 1 7 3 | 6 26 1 1 | 75 64 | 48171 | 0.008824 |
| 8 7 1 5 | 4 13 1 1 | 4 78 | 49276 | -0.006626 |
| 8 7 1 5 | 7 15 1 1 | 7 80 | 49447 | 0.007044 |
| 7 7 2 5 | 1 15 1 1 | 17 80 | 49457 | -0.007045 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.018843 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | 49158 | 0.013173 |
| 3 7 6 5 | 2 11 1 1 | 56 76 | 49160 | -0.008959 |
| 3 7 6 5 | 15 13 1 1 | 69 78 | 49341 | -0.005909 |
| 3 7 6 5 | 3 15 1 1 | 57 80 | 49497 | -0.006363 |
| 3 7 6 5 | 14 15 1 1 | 68 80 | 49508 | 0.006363 |
| 7 5 2 7 | 5 9 1 1 | 21 97 | 50889 | 0.008960 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | 0.018865 |
| 7 5 2 7 | 14 9 1 1 | 30 97 | 50898 | 0.013172 |
| 6 5 3 7 | 4 11 1 1 | 35 99 | 51071 | 0.005909 |
| 6 5 3 7 | 2 13 1 1 | 33 101 | 51237 | 0.006212 |
| 6 5 3 7 | 13 13 1 1 | 44 101 | 51248 | -0.006212 |
| 4 5 5 7 | 7 10 1 1 | 53 98 | 51005 | 0.006626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.005515
*******************************************************************************
--------------------------
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 0.2047665351 5.5719808596
2 0.3609875605 9.8229712042
3 0.8719483936 23.7269227484
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.520158758552327
@@ 6 2 -194.363937733125312
@@ 6 3 -193.852976900079852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0559 %
Double Excitation Contribution (+/-): 0.2840 % / 0.6601 %
||T1||/||T2|| : 10.2430
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 | | 0.979989 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.039159 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030998 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8104 %
Double Excitation Contribution (+/-): 0.3651 % / 0.8244 %
||T1||/||T2|| : 9.1140
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 | | 0.978579 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.046406 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.038073 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.042626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4357 %
Double Excitation Contribution (+/-): 0.1702 % / 0.3941 %
||T1||/||T2|| : 13.2745
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 | | 0.702241 |
| 4 7 | 1 1 | 109 | | 0.702241 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.003814 |
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | 0.006319 |
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | 0.004932 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | 0.004253 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | 0.004958 |
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.003802 |
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | 0.006345 |
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | -0.003937 |
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004112 |
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | 0.003396 |
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | -0.004340 |
| 2 6 6 5 | 8 7 1 1 | 121 72 | (-) 10274 | -0.003586 |
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | -0.003937 |
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004248 |
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | 0.003950 |
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | -0.004290 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.004373 |
| 5 5 1 6 | 7 15 1 1 | 7 95 | (+) 13449 | 0.004241 |
| 5 5 1 6 | 7 15 1 1 | 7 95 | (-) 13449 | 0.004875 |
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | -0.003529 |
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | 0.003483 |
| 5 5 1 6 | 6 27 1 1 | 6 107 | (-) 15164 | 0.004892 |
| 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | 0.005524 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.008238 |
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.006706 |
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | 0.003519 |
| 7 5 3 6 | 3 14 1 1 | 74 94 | (+) 13373 | 0.004099 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | 0.003437 |
| 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | 0.003233 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.005851 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003239 |
| 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | 0.005508 |
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.005077 |
| 2 5 6 6 | 10 15 1 1 | 123 95 | (-) 13565 | 0.003142 |
| 2 5 6 6 | 9 27 1 1 | 122 107 | (-) 15280 | -0.003176 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.005125 |
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | 0.004615 |
| 6 5 1 5 | 10 19 1 1 | 10 103 | (-) 28430 | 0.003401 |
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.003874 |
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | 0.003943 |
| 6 5 1 5 | 10 19 2 1 | 25 103 | (-) 28445 | 0.003324 |
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.003648 |
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.003869 |
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.003978 |
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | -0.003612 |
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | -0.014880 |
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.003930 |
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | 0.003407 |
| 2 5 5 5 | 15 25 1 1 | 81 109 | (-) 29197 | 0.003340 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | -0.004601 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | 0.006910 |
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.004380 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | 0.009181 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | -0.010973 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.003170 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.003485 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | -0.003912 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | 0.004264 |
| 1 5 6 5 | 15 25 1 1 | 96 109 | (+) 29212 | -0.003566 |
| 1 5 6 5 | 15 25 1 1 | 96 109 | (-) 29212 | 0.003666 |
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | -0.010921 |
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.003483 |
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | 0.004288 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | -0.004601 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | 0.006910 |
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | 0.004752 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.004380 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | -0.014932 |
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.003931 |
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | 0.003384 |
| 5 7 2 7 | 17 8 1 1 | 47 135 | (-) 32179 | 0.003682 |
| 8 7 3 7 | 4 8 1 1 | 62 135 | (-) 32194 | 0.003324 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | 0.004196 |
| 2 7 5 7 | 14 6 1 1 | 80 133 | (-) 31980 | 0.003393 |
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.003683 |
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | 0.004363 |
| 1 7 6 7 | 14 6 1 1 | 95 133 | (-) 31995 | 0.003332 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | (+) 31996 | -0.004095 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.003839 |
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | -0.003869 |
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.003978 |
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | -0.003612 |
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | -0.009181 |
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.003170 |
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | 0.003912 |
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.005856 |
| 1 7 7 6 | 25 6 1 1 | 114 60 | (+) 40018 | 0.003566 |
| 1 7 7 6 | 18 11 1 1 | 107 65 | (-) 40591 | -0.003907 |
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | -0.004752 |
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | -0.004253 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | -0.005165 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | 0.004340 |
| 7 1 2 3 | 10 27 1 1 | 26 65 | (-) 48206 | -0.003586 |
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.003950 |
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004248 |
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | -0.004112 |
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | -0.004290 |
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | 0.003396 |
| 8 7 1 5 | 4 13 1 1 | 4 78 | (-) 49276 | -0.003169 |
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | 0.003529 |
| 6 7 3 5 | 5 14 1 1 | 36 79 | (+) 49392 | -0.004241 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.010713 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.009422 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.006505 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.006842 |
| 3 7 6 5 | 2 11 1 1 | 56 76 | (-) 49160 | -0.004636 |
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | -0.005077 |
| 3 7 6 5 | 14 15 1 1 | 68 80 | (-) 49508 | 0.003142 |
| 7 5 2 7 | 5 9 1 1 | 21 97 | (-) 50889 | -0.003654 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | (-) 50897 | -0.005556 |
| 6 5 3 7 | 2 13 1 1 | 33 101 | (-) 51237 | -0.003176 |
| 4 5 5 7 | 7 10 1 1 | 53 98 | (-) 51005 | -0.003121 |
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | 0.003519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.003005
*******************************************************************************
--------------------------
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 0.2230342111 6.0690696113
2 0.3648498871 9.9280704578
3 0.8923715459 24.2826649936
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.501891082500322
@@ 7 2 -194.360075406503142
@@ 7 3 -193.832553747736426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7577 %
Double Excitation Contribution : 3.2423 %
||T1||/||T2|| : 5.4628
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 | | 0.967290 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.093635 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.075210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4159 %
Double Excitation Contribution : 3.5841 %
||T1||/||T2|| : 5.1866
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 | | 0.964985 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.084554 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.099088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0989 %
Double Excitation Contribution : 1.9011 %
||T1||/||T2|| : 7.1833
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 | | -0.699917 |
| 4 6 | 1 1 | 82 | | -0.699919 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 9 9 1 1 | 65 47 | 6643 | 0.007640 |
| 7 1 3 3 | 4 9 1 1 | 75 47 | 6653 | 0.005919 |
| 1 1 5 3 | 6 8 1 1 | 92 46 | 6527 | -0.012696 |
| 1 1 5 3 | 16 8 1 1 | 102 46 | 6537 | -0.009953 |
| 1 1 5 3 | 3 21 1 1 | 89 59 | 8383 | 0.005919 |
| 1 1 5 3 | 13 21 1 1 | 99 59 | 8393 | 0.007640 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | 8267 | -0.009953 |
| 2 1 6 3 | 13 20 1 1 | 126 58 | 8277 | -0.012696 |
| 5 7 1 5 | 7 6 1 1 | 7 71 | 10017 | 0.008572 |
| 5 7 1 5 | 4 8 1 1 | 4 73 | 10300 | -0.008456 |
| 5 7 1 5 | 4 9 2 1 | 32 74 | 10471 | -0.005861 |
| 5 7 1 5 | 14 9 2 1 | 42 74 | 10481 | -0.005861 |
| 7 7 3 5 | 4 7 1 1 | 75 72 | 10228 | -0.005584 |
| 7 7 3 5 | 15 7 1 1 | 86 72 | 10239 | -0.008824 |
| 1 7 5 5 | 10 7 1 1 | 96 72 | 10249 | 0.008824 |
| 2 7 6 5 | 8 7 1 1 | 121 72 | 10274 | -0.007253 |
| 3 7 7 5 | 12 5 1 1 | 140 70 | 10007 | 0.008572 |
| 3 7 7 5 | 8 7 1 1 | 136 72 | 10289 | 0.008456 |
| 5 5 1 7 | 5 5 2 1 | 33 93 | 13189 | -0.017966 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.018845 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | 13198 | -0.013167 |
| 5 5 1 7 | 6 6 1 1 | 6 94 | 13305 | -0.014685 |
| 5 5 1 7 | 17 7 2 1 | 45 95 | 13487 | 0.007044 |
| 5 5 1 7 | 27 7 2 1 | 55 95 | 13497 | -0.007044 |
| 5 5 1 7 | 17 17 1 1 | 17 105 | 14889 | 0.005571 |
| 5 5 1 7 | 13 18 2 1 | 41 106 | 15056 | -0.014685 |
| 5 5 1 7 | 3 19 1 1 | 3 107 | 15161 | -0.009883 |
| 5 5 1 7 | 25 21 1 1 | 25 109 | 15469 | -0.007098 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.018844 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | 0.013174 |
| 6 5 2 7 | 12 17 1 1 | 68 105 | 14940 | -0.017966 |
| 7 5 3 7 | 1 6 1 1 | 72 94 | 13371 | -0.015935 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | 13381 | -0.006519 |
| 1 5 5 7 | 9 7 1 1 | 95 95 | 13537 | -0.006363 |
| 1 5 5 7 | 20 7 1 1 | 106 95 | 13548 | 0.006363 |
| 1 5 5 7 | 10 18 1 1 | 96 106 | 15111 | -0.006519 |
| 1 5 5 7 | 20 18 1 1 | 106 106 | 15121 | -0.015935 |
| 2 5 6 7 | 13 4 1 1 | 126 92 | 13139 | 0.005571 |
| 2 5 6 7 | 6 19 1 1 | 119 107 | 15277 | -0.006212 |
| 3 5 7 7 | 5 6 1 1 | 133 94 | 13432 | -0.009883 |
| 3 5 7 7 | 6 8 1 1 | 134 96 | 13719 | -0.007098 |
| 3 5 7 7 | 2 19 1 1 | 130 107 | 15288 | 0.006212 |
| 6 7 1 6 | 15 6 1 1 | 15 60 | 23447 | -0.007896 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | 23462 | -0.007897 |
| 6 7 1 6 | 6 7 2 1 | 21 61 | 23569 | -0.009527 |
| 5 6 2 7 | 3 10 1 1 | 33 79 | 25669 | -0.009527 |
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.026988 |
| 7 5 1 5 | 1 17 2 1 | 16 101 | 37948 | 0.009817 |
| 7 5 1 5 | 2 17 2 1 | 17 101 | 37949 | 0.012283 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | 37962 | -0.022169 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.007897 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | 37963 | 0.007008 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | 37964 | 0.008589 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | 37862 | 0.014057 |
| 5 5 3 5 | 10 16 1 1 | 48 100 | 37864 | -0.009527 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | 37866 | -0.008741 |
| 5 5 3 5 | 3 18 1 1 | 41 102 | 38089 | 0.008673 |
| 5 5 3 5 | 18 18 1 1 | 56 102 | 38104 | 0.007334 |
| 3 5 5 5 | 7 16 1 1 | 73 100 | 37889 | 0.008890 |
| 3 5 5 5 | 8 16 1 1 | 74 100 | 37890 | 0.006826 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | 37891 | -0.007672 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | 39282 | 0.014057 |
| 3 5 5 5 | 10 28 1 1 | 76 112 | 39284 | 0.009527 |
| 3 5 5 5 | 12 28 1 1 | 78 112 | 39286 | -0.008741 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | 37904 | 0.007947 |
| 4 5 6 5 | 8 16 1 1 | 89 100 | 37905 | 0.006701 |
| 1 5 7 5 | 1 16 1 1 | 90 100 | 37906 | -0.007356 |
| 1 5 7 5 | 14 16 1 1 | 103 100 | 37919 | -0.008001 |
| 1 5 7 5 | 15 16 1 1 | 104 100 | 37920 | -0.008305 |
| 1 5 7 5 | 18 16 1 1 | 107 100 | 37923 | -0.007426 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.007899 |
| 1 5 7 5 | 12 28 1 1 | 101 112 | 39309 | 0.007947 |
| 1 5 7 5 | 13 28 1 1 | 102 112 | 39310 | 0.006701 |
| 1 5 7 5 | 14 28 1 1 | 103 112 | 39311 | -0.007356 |
| 1 5 7 5 | 27 28 1 1 | 116 112 | 39324 | 0.008890 |
| 7 6 1 6 | 1 1 1 1 | 1 113 | 39325 | 0.006826 |
| 7 6 1 6 | 2 1 1 1 | 2 113 | 39326 | -0.007672 |
| 7 6 1 6 | 15 1 1 1 | 15 113 | 39339 | -0.008001 |
| 7 6 1 6 | 1 1 2 1 | 16 113 | 39340 | -0.008305 |
| 7 6 1 6 | 4 1 2 1 | 19 113 | 39343 | -0.007426 |
| 5 6 3 6 | 5 1 1 1 | 43 113 | 39367 | -0.022168 |
| 5 6 3 6 | 6 1 1 1 | 44 113 | 39368 | 0.007008 |
| 5 6 3 6 | 7 1 1 1 | 45 113 | 39369 | 0.008589 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | -0.026987 |
| 5 6 3 6 | 21 1 1 1 | 59 113 | 39383 | 0.009817 |
| 5 6 3 6 | 22 1 1 1 | 60 113 | 39384 | 0.012283 |
| 5 6 3 6 | 19 7 1 1 | 57 119 | 40077 | 0.007334 |
| 3 6 5 6 | 6 7 1 1 | 72 119 | 40092 | 0.008674 |
| 7 4 2 3 | 2 8 1 1 | 18 65 | 48198 | -0.008824 |
| 7 4 2 3 | 10 8 1 1 | 26 65 | 48206 | -0.007253 |
| 6 4 3 3 | 13 8 1 1 | 44 65 | 48224 | 0.008456 |
| 3 4 6 3 | 10 7 1 1 | 64 64 | 48160 | -0.005584 |
| 3 4 6 3 | 15 8 1 1 | 69 65 | 48249 | 0.008456 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | 48173 | -0.008824 |
| 8 6 1 5 | 2 14 1 1 | 2 79 | 49358 | -0.005909 |
| 7 6 2 5 | 5 13 1 1 | 21 78 | 49293 | -0.006626 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | -0.018836 |
| 6 6 3 5 | 15 11 1 1 | 46 76 | 49150 | -0.013169 |
| 3 6 6 5 | 6 15 1 1 | 60 80 | 49500 | -0.006212 |
| 2 6 7 5 | 4 11 1 1 | 73 76 | 49177 | -0.008960 |
| 8 5 1 6 | 1 1 1 1 | 1 81 | 49525 | -0.006212 |
| 8 5 1 6 | 2 21 2 1 | 10 101 | 51214 | -0.007044 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.018846 |
| 7 5 2 6 | 6 17 1 1 | 22 97 | 50890 | -0.013167 |
| 7 5 2 6 | 8 17 1 1 | 24 97 | 50892 | -0.008960 |
| 6 5 3 6 | 6 19 1 1 | 37 99 | 51073 | -0.005910 |
| 6 5 3 6 | 5 21 1 1 | 36 101 | 51240 | 0.006363 |
| 3 5 6 6 | 2 18 1 1 | 56 98 | 51008 | -0.006626 |
| 3 5 6 6 | 15 20 1 1 | 69 100 | 51189 | -0.007044 |
| 3 5 6 6 | 7 21 1 1 | 61 101 | 51265 | 0.006363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.005515
*******************************************************************************
--------------------------
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.***
3 8.75484963D-01 2.22859338D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.20476588
2 0.36098974
3 0.87548496
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00222859
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2047666019 5.5719826782
2 0.3609877824 9.8229772408
3 0.8719511313 23.7269972461
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.520158691720241
@@ 7 2 -194.363937511282757
@@ 7 3 -193.852974162338199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0558 %
Double Excitation Contribution (+/-): 0.2840 % / 0.6601 %
||T1||/||T2|| : 10.2427
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 | | 0.979989 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.031001 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.039164 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8104 %
Double Excitation Contribution (+/-): 0.3651 % / 0.8244 %
||T1||/||T2|| : 9.1140
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 | | 0.978579 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.038072 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.042625 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.046405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4359 %
Double Excitation Contribution (+/-): 0.1703 % / 0.3939 %
||T1||/||T2|| : 13.2764
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 | | 0.702606 |
| 4 6 | 1 1 | 82 | | -0.701876 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | 0.003800 |
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.006341 |
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.004960 |
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | -0.003816 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.004251 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.004929 |
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.006322 |
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.003939 |
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | -0.004250 |
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.003952 |
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004292 |
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.004341 |
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.003398 |
| 2 7 6 5 | 8 7 1 1 | 121 72 | (-) 10274 | -0.003587 |
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.003934 |
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | 0.004114 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.010734 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.008175 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | -0.006509 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | 0.006704 |
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003518 |
| 5 5 1 7 | 3 19 1 1 | 3 107 | (-) 15161 | -0.004874 |
| 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | 0.005510 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.004412 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | 0.005853 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | 0.003242 |
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003531 |
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.003481 |
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.005077 |
| 1 5 5 7 | 20 7 1 1 | 106 95 | (-) 13548 | -0.003174 |
| 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | -0.003229 |
| 1 5 5 7 | 20 18 1 1 | 106 106 | (+) 15121 | 0.004102 |
| 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.005521 |
| 2 5 6 7 | 6 19 1 1 | 119 107 | (-) 15277 | -0.003143 |
| 3 5 7 7 | 5 6 1 1 | 133 94 | (+) 13432 | 0.004245 |
| 3 5 7 7 | 5 6 1 1 | 133 94 | (-) 13432 | 0.004893 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | 0.003439 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (-) 23462 | 0.003904 |
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004751 |
| 5 7 2 6 | 8 11 1 1 | 38 65 | (+) 24050 | 0.003567 |
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.009184 |
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | 0.003171 |
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.003913 |
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | 0.005854 |
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.014923 |
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | -0.003929 |
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.003382 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.009174 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.010916 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | 0.003168 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | -0.003481 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.003910 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004285 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.004599 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.006906 |
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004752 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | 0.004377 |
| 5 5 3 5 | 3 18 1 1 | 41 102 | (-) 38089 | -0.003322 |
| 5 5 3 5 | 18 18 1 1 | 56 102 | (+) 38104 | 0.003564 |
| 5 5 3 5 | 18 18 1 1 | 56 102 | (-) 38104 | -0.003679 |
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.004360 |
| 3 5 5 5 | 8 16 1 1 | 74 100 | (-) 37890 | -0.003330 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | (+) 37891 | 0.004092 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | 0.003836 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.004603 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.006912 |
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | -0.004382 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.004193 |
| 4 5 6 5 | 8 16 1 1 | 89 100 | (-) 37905 | -0.003391 |
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | 0.003680 |
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | 0.003866 |
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | 0.003975 |
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003610 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.005124 |
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.003945 |
| 1 5 7 5 | 13 28 1 1 | 102 112 | (-) 39310 | 0.003326 |
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | -0.003650 |
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.004616 |
| 7 6 1 6 | 1 1 1 1 | 1 113 | (-) 39325 | 0.003402 |
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | -0.003875 |
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | -0.003870 |
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | -0.003979 |
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003614 |
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.010977 |
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | 0.003486 |
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004267 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.014887 |
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | 0.003931 |
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003409 |
| 5 6 3 6 | 19 7 1 1 | 57 119 | (-) 40077 | 0.003668 |
| 3 6 5 6 | 6 7 1 1 | 72 119 | (-) 40092 | 0.003341 |
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004255 |
| 7 4 2 3 | 10 8 1 1 | 26 65 | (-) 48206 | 0.003583 |
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | 0.004246 |
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004110 |
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004287 |
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | -0.003948 |
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.003394 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005165 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.004338 |
| 7 6 2 5 | 5 13 1 1 | 21 78 | (-) 49293 | 0.003119 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | (-) 49149 | 0.005545 |
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.003517 |
| 4 6 5 5 | 7 14 1 1 | 53 79 | (+) 49409 | 0.004238 |
| 2 6 7 5 | 4 11 1 1 | 73 76 | (-) 49177 | 0.003652 |
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | -0.005077 |
| 8 5 1 6 | 1 1 1 1 | 1 81 | (-) 49525 | 0.003174 |
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003531 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.009385 |
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | -0.006848 |
| 7 5 2 6 | 8 17 1 1 | 24 97 | (-) 50892 | -0.004638 |
| 6 5 3 6 | 5 21 1 1 | 36 101 | (-) 51240 | 0.003143 |
| 3 5 6 6 | 2 18 1 1 | 56 98 | (-) 51008 | -0.003171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.003004
*******************************************************************************
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 70
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 0.2079121225 5.6575766481
2 0.2134398769 5.8079944966
3 1.1569175093 31.4813268451
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.517013171108431
@@ 8 2 -194.511485416719381
@@ 8 3 -193.568007784326653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8277 %
Double Excitation Contribution : 3.1723 %
||T1||/||T2|| : 5.5247
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 | | 0.694460 |
| 3 6 | 1 1 | 55 | | 0.694457 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.064917 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.061106 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.064918 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.061106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0095 %
Double Excitation Contribution : 2.9905 %
||T1||/||T2|| : 5.6955
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 | | 0.695067 |
| 3 6 | 1 1 | 55 | | -0.695035 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.065198 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.057518 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.065200 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0860 %
Double Excitation Contribution : 99.9140 %
||T1||/||T2|| : 0.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 72 | | 0.017156 |
| 3 6 | 1 1 | 55 | | -0.017096 |
| 3 6 | 2 1 | 56 | | -0.013023 |
| 3 6 | 3 1 | 57 | | 0.009531 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.999544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005865
Printed all double excitations greater than 0.199914
*******************************************************************************
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 70
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 0.1980764617 5.3899347028
2 0.2145995086 5.8395496797
3 1.1567427446 31.4765712545
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.526848831920347
@@ 8 2 -194.510325785041289
@@ 8 3 -193.568182549070542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0486 %
Double Excitation Contribution (+/-): 0.2652 % / 0.6861 %
||T1||/||T2|| : 10.2035
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 | | 0.701820 |
| 3 6 | 1 1 | 55 | | 0.701820 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.021744 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.030540 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.021744 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.028615 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030540 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9534 %
Double Excitation Contribution (+/-): 0.2849 % / 0.7618 %
||T1||/||T2|| : 9.7234
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 | | -0.702033 |
| 3 6 | 1 1 | 55 | | 0.702033 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022227 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.031025 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022227 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.031030 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.031025 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.031030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1964 %
Double Excitation Contribution (+/-): 54.0154 % / 45.7882 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.011753 |
| 2 7 | 3 1 | 72 | | 0.028181 |
| 3 6 | 1 1 | 55 | | 0.011753 |
| 3 6 | 3 1 | 57 | | -0.028181 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.734946 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.478470 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.478470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008864
Printed all double excitations greater than 0.199803
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 : -194.7249252936392736
Iter. 1: Coupled cluster CCSD energy : -194.7132238151197612
Iter. 2: Coupled cluster CCSD energy : -194.7181734388932739
Iter. 3: Coupled cluster CCSD energy : -194.7191716003255522
Iter. 4: Coupled cluster CCSD energy : -194.7190884775247923
Iter. 5: Coupled cluster CCSD energy : -194.7190823350401843
Iter. 6: Coupled cluster CCSD energy : -194.7190822078711676
Iter. 7: Coupled cluster CCSD energy : -194.7190817515278809
Iter. 8: Coupled cluster CCSD energy : -194.7190816419806652
Iter. 9: Coupled cluster CCSD energy : -194.7190816240544677
Iter. 10: Coupled cluster CCSD energy : -194.7190816137263312
Iter. 11: Coupled cluster CCSD energy : -194.7190816136946978
CCSD energy converged to within 0.10D-07 is -194.719081613695
Final 2-norm of the CC vector function: 8.46042170D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1846081588
Total RSTAR energy: -194.7249252936
Total CCSD energy: -194.7190816137
+--------------------------------------------+
! 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 0.5511346840 14.9971376380
2 0.6880652932 18.7232090536
3 0.6932061785 18.8630996591
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.167946929687162
@@ 1 2 -194.031016320538555
@@ 1 3 -194.025875435222247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1443 %
Double Excitation Contribution : 2.8557 %
||T1||/||T2|| : 5.8325
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 | | 0.695539 |
| 7 7 | 1 1 | 128 | | -0.695539 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.063792 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063792 |
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.057463 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.057463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5757 %
Double Excitation Contribution : 27.4243 %
||T1||/||T2|| : 1.6268
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 | | 0.593869 |
| 7 7 | 1 1 | 128 | | 0.593869 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.223519 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.223519 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.142371 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.142371 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.253868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.170383
Printed all double excitations greater than 0.104736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5505 %
Double Excitation Contribution : 99.4495 %
||T1||/||T2|| : 0.0744
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 | | 0.052389 |
| 7 7 | 1 1 | 128 | | -0.052390 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.350083 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.350082 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.475286 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.258368 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.475285 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.258367 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.217428 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.217428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.014839
Printed all double excitations greater than 0.199449
--------------------------
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 0.5072177671 13.8020975398
2 0.5302708316 14.4294033345
3 0.7252857210 19.7360284168
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.211863846553030
@@ 1 2 -194.188810782077127
@@ 1 3 -193.993795892668714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3376 %
Double Excitation Contribution (+/-): 0.4148 % / 0.2475 %
||T1||/||T2|| : 12.2464
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 | | 0.699760 |
| 7 7 | 1 1 | 128 | | 0.699760 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.042407 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.030479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1252 %
Double Excitation Contribution (+/-): 0.1371 % / 0.7377 %
||T1||/||T2|| : 10.6447
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 | | 0.701705 |
| 7 7 | 1 1 | 128 | | -0.701705 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.050242 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.040680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1642 %
Double Excitation Contribution (+/-): 0.0105 % / 99.8252 %
||T1||/||T2|| : 0.0406
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 | | 0.028021 |
| 7 7 | 1 1 | 128 | | -0.028021 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.970774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.008105
Printed all double excitations greater than 0.199836
*******************************************************************************
--------------------------
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 0.2284399527 6.2161673222
2 0.7203044384 19.6004808218
3 0.8184623414 22.2714932320
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.490641660982106
@@ 2 2 -193.998777175280509
@@ 2 3 -193.900619272338190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1724 %
Double Excitation Contribution : 3.8276 %
||T1||/||T2|| : 5.0126
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 | | 0.977661 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.085649 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.115666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0170 %
Double Excitation Contribution : 99.9830 %
||T1||/||T2|| : 0.0130
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 | | 0.005666 |
| 5 6 | 1 1 | 81 | | -0.009374 |
| 5 6 | 2 1 | 82 | | 0.005888 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.291113 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.428253 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.783842 |
| 3 3 6 5 | 1 10 1 1 | 55 76 | 49159 | -0.201048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.002604
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9266 %
Double Excitation Contribution : 85.0734 %
||T1||/||T2|| : 0.4189
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 | | 0.382666 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.701019 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.444040 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.285155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.077270
Printed all double excitations greater than 0.184470
*******************************************************************************
--------------------------
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 0.2139935367 5.8230603458
2 0.6766232670 18.4118556827
3 0.7033720880 19.1397281288
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.505088076987306
@@ 2 2 -194.042458346731564
@@ 2 3 -194.015709525706455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2715 % / 0.8127 %
||T1||/||T2|| : 9.5516
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 | | 0.988977 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.033471 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.044438 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.048920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0124 %
Double Excitation Contribution (+/-): 49.4003 % / 50.5872 %
||T1||/||T2|| : 0.0111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.006230 |
| 2 1 | 1 2 | 16 | | -0.003997 |
| 5 6 | 1 1 | 81 | | -0.003660 |
| 5 6 | 2 1 | 82 | | 0.007098 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.510230 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.663419 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.226956 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.363226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.002230
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0013 %
Double Excitation Contribution (+/-): 0.0221 % / 99.9766 %
||T1||/||T2|| : 0.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 84 | | 0.002433 |
| 8 7 | 1 1 | 109 | | -0.002436 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.473193 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.473192 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.473193 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.473193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.000726
Printed all double excitations greater than 0.199999
*******************************************************************************
--------------------------
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 0.2284399528 6.2161673252
2 0.7203044383 19.6004808176
3 0.8184623414 22.2714932320
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.490641660869215
@@ 3 2 -193.998777175435890
@@ 3 3 -193.900619272340151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1724 %
Double Excitation Contribution : 3.8276 %
||T1||/||T2|| : 5.0126
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 | | 0.977661 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.085649 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.115666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0170 %
Double Excitation Contribution : 99.9830 %
||T1||/||T2|| : 0.0130
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 | | 0.005666 |
| 5 7 | 1 1 | 89 | | -0.009374 |
| 5 7 | 2 1 | 90 | | 0.005888 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.428248 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.291109 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.783847 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | 50891 | -0.201047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.002604
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9266 %
Double Excitation Contribution : 85.0734 %
||T1||/||T2|| : 0.4189
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 | | 0.382666 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.444036 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.701023 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.285151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.077270
Printed all double excitations greater than 0.184470
*******************************************************************************
--------------------------
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 0.2139936066 5.8230622484
2 0.6766232715 18.4118558071
3 0.7179709930 19.5369845410
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.505088007068224
@@ 3 2 -194.042458342159648
@@ 3 3 -194.001110620737222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2715 % / 0.8127 %
||T1||/||T2|| : 9.5516
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 | | 0.988977 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.044437 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.048920 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.033473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0124 %
Double Excitation Contribution (+/-): 49.4003 % / 50.5872 %
||T1||/||T2|| : 0.0111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.006230 |
| 3 1 | 1 2 | 16 | | -0.003997 |
| 5 7 | 1 1 | 89 | | -0.003660 |
| 5 7 | 2 1 | 90 | | 0.007099 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.227164 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.510022 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.663421 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.363434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.002230
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0694 %
Double Excitation Contribution (+/-): 49.0102 % / 49.9205 %
||T1||/||T2|| : 0.1040
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 | | 0.036663 |
| 5 7 | 2 1 | 90 | | -0.094905 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.537732 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.660349 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.350226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.020682
Printed all double excitations greater than 0.198928
*******************************************************************************
--------------------------
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 0.5487712802 14.9328261501
2 0.5511349660 14.9971453109
3 0.6932061818 18.8630997500
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.170310333450090
@@ 4 2 -194.167946647711034
@@ 4 3 -194.025875431881644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5419 %
Double Excitation Contribution : 3.4581 %
||T1||/||T2|| : 5.2837
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 | | -0.693057 |
| 7 6 | 1 1 | 55 | | 0.693057 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.057394 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.057394 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057394 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057394 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.047397 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.047397 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.047397 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.047397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196512
Printed all double excitations greater than 0.037192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6025 %
Double Excitation Contribution : 4.3975 %
||T1||/||T2|| : 4.6626
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 | | 0.689997 |
| 7 6 | 1 1 | 55 | | 0.689997 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.069875 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.056693 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.069875 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.056693 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.049942 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.064071 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.064071 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.049942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3057 %
Double Excitation Contribution : 99.6943 %
||T1||/||T2|| : 0.0554
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 | | 0.039041 |
| 7 6 | 1 1 | 55 | | 0.039041 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.708360 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.422904 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.422904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.011058
Printed all double excitations greater than 0.199694
*******************************************************************************
--------------------------
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 0.5302690206 14.4293540534
2 0.5469635757 14.8836360072
3 0.6566625402 17.8686966790
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.188812593123060
@@ 4 2 -194.172118037995887
@@ 4 3 -194.062419073445312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1251 %
Double Excitation Contribution (+/-): 0.1371 % / 0.7378 %
||T1||/||T2|| : 10.6444
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 | | 0.701705 |
| 7 6 | 1 1 | 55 | | 0.701705 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.028313 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021942 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028313 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021942 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.027162 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.027162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8544 %
Double Excitation Contribution (+/-): 0.1408 % / 1.0048 %
||T1||/||T2|| : 9.2893
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 | | -0.701327 |
| 7 6 | 1 1 | 55 | | 0.701327 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.034708 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.034708 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.035482 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.035482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2006 %
Double Excitation Contribution (+/-): 0.1227 % / 98.6767 %
||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 7 | 1 1 | 70 | | -0.077391 |
| 7 6 | 1 1 | 55 | | 0.077391 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.720253 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.417723 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.417723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.021914
Printed all double excitations greater than 0.198796
*******************************************************************************
--------------------------
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 0.2105204796 5.7285536557
2 0.2363150099 6.4304585276
3 0.8327651727 22.6606930701
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.508561134047454
@@ 5 2 -194.482766603844254
@@ 5 3 -193.886316441026622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6954 %
Double Excitation Contribution : 3.3046 %
||T1||/||T2|| : 5.4093
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 | | -0.693834 |
| 3 7 | 1 1 | 129 | | 0.693834 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042488 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.084872 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.042488 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.084872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4068 %
Double Excitation Contribution : 3.5932 %
||T1||/||T2|| : 5.1798
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 | | 0.692830 |
| 3 7 | 1 1 | 129 | | 0.692830 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.058897 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.082981 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058897 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.082981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196374
Printed all double excitations greater than 0.037912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1300 %
Double Excitation Contribution : 99.8700 %
||T1||/||T2|| : 0.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | 0.030351 |
| 5 1 | 1 2 | 29 | | -0.015996 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.593436 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.317816 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.593429 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.317812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.007210
Printed all double excitations greater than 0.199870
*******************************************************************************
--------------------------
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 0.1801566270 4.9023111963
2 0.2004664880 5.4549706266
3 0.7890469566 21.4710598944
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.538924986655729
@@ 5 2 -194.518615125678934
@@ 5 3 -193.930034657143437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1972 %
Double Excitation Contribution (+/-): 0.2484 % / 0.5544 %
||T1||/||T2|| : 11.1163
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 | | 0.700659 |
| 3 7 | 1 1 | 129 | | 0.700659 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.025234 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.021758 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028884 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.021758 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.028884 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1178 %
Double Excitation Contribution (+/-): 0.1848 % / 0.6974 %
||T1||/||T2|| : 10.5997
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 | | -0.701879 |
| 3 7 | 1 1 | 129 | | 0.701879 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.031698 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.028944 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.031698 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.028944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2470 %
Double Excitation Contribution (+/-): 0.0392 % / 99.7138 %
||T1||/||T2|| : 0.0498
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 | | 0.040986 |
| 1 5 | 2 1 | 88 | | 0.012795 |
| 5 1 | 1 2 | 29 | | 0.022223 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.675648 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.675659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.009941
Printed all double excitations greater than 0.199753
*******************************************************************************
--------------------------
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 0.2260607046 6.1514246886
2 0.3699385840 10.0665409434
3 0.7966164002 21.6770349327
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.493020909058487
@@ 6 2 -194.349143029693295
@@ 6 3 -193.922465213535048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6958 %
Double Excitation Contribution : 3.3042 %
||T1||/||T2|| : 5.4097
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 | | 0.965305 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.041962 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.095841 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4684 %
Double Excitation Contribution : 3.5316 %
||T1||/||T2|| : 5.2264
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 | | 0.963392 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.038111 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.101643 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.076501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7659 %
Double Excitation Contribution : 99.2341 %
||T1||/||T2|| : 0.0879
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 | | 0.061849 |
| 4 7 | 1 1 | 109 | | -0.061867 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.471284 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.471581 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.471635 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.471523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.017503
Printed all double excitations greater than 0.199233
*******************************************************************************
--------------------------
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 0.2067296621 5.6254002630
2 0.3655331103 9.9466619064
3 0.7513857304 20.4462458000
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.512351951593018
@@ 6 2 -194.353548503373730
@@ 6 3 -193.967695883285757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.2161 % / 0.6770 %
||T1||/||T2|| : 10.5343
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 | | 0.979163 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.042097 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.026497 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.035746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9114 %
Double Excitation Contribution (+/-): 0.2756 % / 0.8130 %
||T1||/||T2|| : 9.5319
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 | | 0.977796 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.046698 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.030834 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.039382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1880 %
Double Excitation Contribution (+/-): 11.2962 % / 88.5158 %
||T1||/||T2|| : 0.0434
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 | | 0.030437 |
| 1 6 | 3 1 | 84 | | 0.018455 |
| 2 5 | 1 1 | 67 | | -0.010544 |
| 4 7 | 1 1 | 109 | | 0.018455 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.433007 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.243820 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.323991 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.743927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.008671
Printed all double excitations greater than 0.199812
*******************************************************************************
--------------------------
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 0.2260607036 6.1514246616
2 0.3699385833 10.0665409250
3 0.7966163991 21.6770349030
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.493020910051456
@@ 7 2 -194.349143030367543
@@ 7 3 -193.922465214625305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6958 %
Double Excitation Contribution : 3.3042 %
||T1||/||T2|| : 5.4097
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 | | 0.965305 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.041962 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.095841 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.068496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4684 %
Double Excitation Contribution : 3.5316 %
||T1||/||T2|| : 5.2264
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 | | 0.963392 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.038111 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.076501 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.101643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7659 %
Double Excitation Contribution : 99.2341 %
||T1||/||T2|| : 0.0879
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 | | 0.061858 |
| 4 6 | 1 1 | 82 | | 0.061858 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.471525 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.471468 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.471494 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.471534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.017503
Printed all double excitations greater than 0.199233
*******************************************************************************
--------------------------
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 0.2067296611 5.6254002346
2 0.3655331101 9.9466618993
3 0.7513857367 20.4462459718
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.512351952639960
@@ 7 2 -194.353548503634642
@@ 7 3 -193.967695876974062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.2161 % / 0.6770 %
||T1||/||T2|| : 10.5343
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 | | 0.979163 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.026497 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.042097 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.035746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9114 %
Double Excitation Contribution (+/-): 0.2756 % / 0.8130 %
||T1||/||T2|| : 9.5319
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 | | 0.977796 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.030834 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.039382 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.046698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1880 %
Double Excitation Contribution (+/-): 11.2963 % / 88.5158 %
||T1||/||T2|| : 0.0434
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 | | -0.030437 |
| 1 7 | 3 1 | 92 | | 0.018401 |
| 3 5 | 1 1 | 67 | | 0.010544 |
| 4 6 | 1 1 | 82 | | -0.018510 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.323991 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.244000 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.433185 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.743748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.008671
Printed all double excitations greater than 0.199812
*******************************************************************************
--------------------------
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 0.2105204521 5.7285529069
2 0.2161117668 5.8807003189
3 0.7833572511 21.3162351325
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.508561161568679
@@ 8 2 -194.502969846887652
@@ 8 3 -193.935724362626246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6954 %
Double Excitation Contribution : 3.3046 %
||T1||/||T2|| : 5.4093
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 | | 0.693868 |
| 3 6 | 1 1 | 55 | | 0.693801 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.069265 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.058086 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.069272 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.058094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9292 %
Double Excitation Contribution : 3.0708 %
||T1||/||T2|| : 5.6182
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 | | 0.694609 |
| 3 6 | 1 1 | 55 | | -0.694586 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.069589 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054578 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.069592 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.054579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0414 %
Double Excitation Contribution : 99.9586 %
||T1||/||T2|| : 0.0204
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 | | 0.013601 |
| 2 7 | 3 1 | 72 | | 0.004247 |
| 3 6 | 1 1 | 55 | | -0.013602 |
| 3 6 | 3 1 | 57 | | -0.004246 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.680881 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.680876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.004070
Printed all double excitations greater than 0.199959
*******************************************************************************
--------------------------
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 0.2004664880 5.4549706260
2 0.2177028122 5.9239948674
3 0.7535102612 20.5040572231
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.518615125701189
@@ 8 2 -194.501378801454791
@@ 8 3 -193.965571352516378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1178 %
Double Excitation Contribution (+/-): 0.1848 % / 0.6974 %
||T1||/||T2|| : 10.5997
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 | | 0.701879 |
| 3 6 | 1 1 | 55 | | 0.701879 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032323 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.028319 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032323 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0341 %
Double Excitation Contribution (+/-): 0.2026 % / 0.7633 %
||T1||/||T2|| : 10.1256
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 | | -0.702160 |
| 3 6 | 1 1 | 55 | | 0.702160 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032131 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029775 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.032131 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.029775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0568 %
Double Excitation Contribution (+/-): 97.3775 % / 2.5657 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.016560 |
| 3 6 | 1 1 | 55 | | -0.016560 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.951146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.004768
Printed all double excitations greater than 0.199943
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 : -194.7190816136946978
Iter. 1: Coupled cluster CC3 energy : -194.7319323778540650
Iter. 2: Coupled cluster CC3 energy : -194.7315762659008271
Iter. 3: Coupled cluster CC3 energy : -194.7318143891012028
Iter. 4: Coupled cluster CC3 energy : -194.7318835358846911
Iter. 5: Coupled cluster CC3 energy : -194.7318558630467464
Iter. 6: Coupled cluster CC3 energy : -194.7318576374865415
Iter. 7: Coupled cluster CC3 energy : -194.7318580239298456
Iter. 8: Coupled cluster CC3 energy : -194.7318578077681650
Iter. 9: Coupled cluster CC3 energy : -194.7318578467319696
Iter. 10: Coupled cluster CC3 energy : -194.7318578350181326
Iter. 11: Coupled cluster CC3 energy : -194.7318578393690416
CC3 energy converged to within 0.10D-07 is -194.731857839369
Final 2-norm of the CC vector function: 8.82598265D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1846081588
Total RSTAR energy: -194.7190816137
Total CC3 energy: -194.7318578394
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.693206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4671453094 12.7116704959
2 0.4751259593 12.9288350267
3 0.5152143621 14.0196959567
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.264712529970410
@@ 1 2 -194.256731880065530
@@ 1 3 -194.216643477301147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9571 %
Double Excitation Contribution : 98.0429 %
||T1||/||T2|| : 0.1413
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 | | -0.098369 |
| 7 7 | 1 1 | 128 | | 0.098369 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354938 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354938 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.479051 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.234915 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.479051 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.234915 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.232311 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.232311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.027979
Printed all double excitations greater than 0.198033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0052 %
Double Excitation Contribution : 99.9948 %
||T1||/||T2|| : 0.0072
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 | | -0.002847 |
| 2 2 | 1 1 | 55 | | 0.003070 |
| 3 3 | 1 1 | 70 | | 0.003070 |
| 6 6 | 1 1 | 113 | | -0.002737 |
| 7 7 | 1 1 | 128 | | -0.002737 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.336306 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.336306 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.774871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9285 %
Double Excitation Contribution : 99.0715 %
||T1||/||T2|| : 0.0968
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 | | -0.022377 |
| 6 6 | 1 1 | 113 | | -0.065670 |
| 7 7 | 1 1 | 128 | | -0.065670 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.262213 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.320860 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.262213 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.457217 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.215737 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.457217 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.215737 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.238485 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.273404 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.238485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.019272
Printed all double excitations greater than 0.199069
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= 0.515214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479840 13.057102
2 0.488881 13.303128
3 0.528737 14.387667
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= 0.528737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478946 13.032775
2 0.487921 13.277007
3 0.527785 14.361768
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= 0.527785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479005 13.034383
2 0.487985 13.278749
3 0.527848 14.363476
Converged root to diff. -0.000063 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -194.204009803903062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5593 %
Double Excitation Contribution : 97.4407 %
||T1||/||T2|| : 0.1621
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 | | -0.112548 |
| 7 7 | 1 1 | 128 | | 0.112548 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354936 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354936 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.475449 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.237288 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.475449 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.237288 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.229885 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.229885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.031995
Printed all double excitations greater than 0.197424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0142 %
Double Excitation Contribution : 99.9858 %
||T1||/||T2|| : 0.0119
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 | | -0.003662 |
| 2 2 | 1 1 | 55 | | 0.002975 |
| 3 3 | 1 1 | 70 | | 0.002975 |
| 6 6 | 1 1 | 113 | | -0.006989 |
| 7 7 | 1 1 | 128 | | -0.006989 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.348337 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.348337 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.213770 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.213770 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.756266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.002384
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9744 %
Double Excitation Contribution : 99.0256 %
||T1||/||T2|| : 0.0992
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 | | -0.022879 |
| 6 6 | 1 1 | 113 | | -0.067286 |
| 7 7 | 1 1 | 128 | | -0.067286 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.237083 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.298246 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.237083 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.456737 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.215423 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.456737 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.215423 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.248808 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.321697 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.248808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.019742
Printed all double excitations greater than 0.199023
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= 0.487985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481606 13.105160
2 0.490777 13.354708
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= 0.490777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481427 13.100294
2 0.490594 13.349740
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= 0.490594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481438 13.100593
2 0.490606 13.350055
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -194.241252337195732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7279 %
Double Excitation Contribution : 97.2721 %
||T1||/||T2|| : 0.1675
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 | | -0.116209 |
| 7 7 | 1 1 | 128 | | 0.116209 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354931 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354931 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.474529 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.237690 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.474529 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.237690 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.229350 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.229350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.033033
Printed all double excitations greater than 0.197253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0172 %
Double Excitation Contribution : 99.9828 %
||T1||/||T2|| : 0.0131
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 | | -0.003831 |
| 2 2 | 1 1 | 55 | | 0.002950 |
| 3 3 | 1 1 | 70 | | 0.002950 |
| 6 6 | 1 1 | 113 | | -0.007934 |
| 7 7 | 1 1 | 128 | | -0.007934 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.350662 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.350662 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.216583 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.216583 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.752221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.002623
Printed all double excitations greater than 0.199983
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482027 13.116624
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481992 13.115669
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -194.249865859168750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7634 %
Double Excitation Contribution : 97.2366 %
||T1||/||T2|| : 0.1686
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 | | -0.116966 |
| 7 7 | 1 1 | 128 | | 0.116966 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354850 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354850 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.474377 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.237847 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.474377 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.237847 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.229198 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.229198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.033247
Printed all double excitations greater than 0.197217
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.725286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4747564843 12.9187810998
2 0.4891876788 13.3114738787
3 0.5095049965 13.8643362178
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.257101355094193
@@ 1 2 -194.242670160565325
@@ 1 3 -194.222352842828656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7150 %
Double Excitation Contribution (+/-): 63.1044 % / 0.1806 %
||T1||/||T2|| : 0.7617
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 | | 0.425066 |
| 7 7 | 1 1 | 128 | | 0.425066 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.786669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.121186
Printed all double excitations greater than 0.159104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3419 %
Double Excitation Contribution (+/-): 0.0464 % / 84.6117 %
||T1||/||T2|| : 0.4257
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 | | -0.275845 |
| 7 7 | 1 1 | 128 | | 0.275845 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.288925 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.855614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.078337
Printed all double excitations greater than 0.184020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5491 %
Double Excitation Contribution (+/-): 0.1364 % / 43.3145 %
||T1||/||T2|| : 1.1408
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 | | 0.529600 |
| 7 7 | 1 1 | 128 | | -0.529600 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.578489 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.294172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.150398
Printed all double excitations greater than 0.131835
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= 0.509505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490490 13.346918
2 0.505053 13.743202
3 0.520408 14.161032
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= 0.520408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489868 13.329976
2 0.504357 13.724241
3 0.520132 14.153520
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= 0.520132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489883 13.330407
2 0.504371 13.724620
3 0.520139 14.153703
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -194.211718808154956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.5030 %
Double Excitation Contribution (+/-): 37.2827 % / 0.2143 %
||T1||/||T2|| : 1.2911
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 | | 0.554811 |
| 7 7 | 1 1 | 128 | | 0.554811 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.603423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.158118
Printed all double excitations greater than 0.122470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7791 %
Double Excitation Contribution (+/-): 0.0709 % / 69.1500 %
||T1||/||T2|| : 0.6668
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 | | -0.390808 |
| 7 7 | 1 1 | 128 | | 0.390808 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.287094 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.763187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.110958
Printed all double excitations greater than 0.166398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2214 %
Double Excitation Contribution (+/-): 11.4995 % / 0.2790 %
||T1||/||T2|| : 2.7368
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 | | -0.659653 |
| 7 7 | 1 1 | 128 | | -0.659653 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.328073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.187853
Printed all double excitations greater than 0.068640
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= 0.504371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490777 13.354716
2 0.505378 13.752025
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= 0.505378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490748 13.353926
2 0.505329 13.750697
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -194.226528998809925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.4823 %
Double Excitation Contribution (+/-): 35.3007 % / 0.2169 %
||T1||/||T2|| : 1.3474
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 | | 0.563540 |
| 7 7 | 1 1 | 128 | | 0.563540 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.587007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.160602
Printed all double excitations greater than 0.119193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6056 %
Double Excitation Contribution (+/-): 0.0738 % / 67.3207 %
||T1||/||T2|| : 0.6956
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 | | -0.402243 |
| 7 7 | 1 1 | 128 | | 0.402243 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.287165 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.751432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.114203
Printed all double excitations greater than 0.164188
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491517 13.374866
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491496 13.374300
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -194.240361350547147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.1598 %
Double Excitation Contribution (+/-): 33.6210 % / 0.2192 %
||T1||/||T2|| : 1.3982
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 | | 0.570834 |
| 7 7 | 1 1 | 128 | | 0.570834 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.572726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.162677
Printed all double excitations greater than 0.116345
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.818462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2284950101 6.2176655088
2 0.4547406734 12.3741231793
3 0.5852057178 15.9242576289
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.503362829310674
@@ 2 2 -194.277117165986397
@@ 2 3 -194.146652121571577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7175 %
Double Excitation Contribution : 6.2825 %
||T1||/||T2|| : 3.8623
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 | | 0.964911 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.118930 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.150156 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.061871 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.053626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.193616
Printed all double excitations greater than 0.050130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2397 %
Double Excitation Contribution : 99.7603 %
||T1||/||T2|| : 0.0490
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 | | -0.047925 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.567310 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.758852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.009792
Printed all double excitations greater than 0.199760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9285 %
Double Excitation Contribution : 99.0715 %
||T1||/||T2|| : 0.0968
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 | | -0.057604 |
| 5 6 | 2 1 | 82 | | 0.076064 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.661721 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.491072 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.414625 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.243977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.019272
Printed all double excitations greater than 0.199069
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= 0.585206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228129 6.207706
2 0.477424 12.991359
3 0.604504 16.449392
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= 0.604504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228157 6.208471
2 0.475747 12.945731
3 0.603070 16.410360
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= 0.603070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228153 6.208371
2 0.475872 12.949133
3 0.603177 16.413293
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= 0.603177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228154 6.208379
2 0.475862 12.948877
3 0.603169 16.413072
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.128688506136314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0288 %
Double Excitation Contribution : 5.9712 %
||T1||/||T2|| : 3.9683
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 | | 0.966529 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.115088 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.146631 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.058621 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.049311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1737 %
Double Excitation Contribution : 99.8263 %
||T1||/||T2|| : 0.0417
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 | | -0.040434 |
| 5 6 | 2 1 | 82 | | 0.008913 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.552742 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.763208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.008336
Printed all double excitations greater than 0.199826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9734 %
Double Excitation Contribution : 99.0266 %
||T1||/||T2|| : 0.0991
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 | | -0.053534 |
| 5 6 | 2 1 | 82 | | 0.081672 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.669917 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.492150 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.406602 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.228836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.019732
Printed all double excitations greater than 0.199024
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= 0.475862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227986 6.203827
2 0.486369 13.234763
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= 0.486369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228000 6.204197
2 0.485549 13.212458
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= 0.485549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227998 6.204144
2 0.485612 13.214165
Converged root to diff. -0.000063 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.246246183578279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1640 %
Double Excitation Contribution : 5.8360 %
||T1||/||T2|| : 4.0168
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 | | 0.967231 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.113354 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.145008 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.057235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1506 %
Double Excitation Contribution : 99.8494 %
||T1||/||T2|| : 0.0388
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 | | -0.037457 |
| 5 6 | 2 1 | 82 | | 0.008956 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.546097 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.765024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.007761
Printed all double excitations greater than 0.199849
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227716 6.196466
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227715 6.196450
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.504142484592791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4010 %
Double Excitation Contribution : 5.5990 %
||T1||/||T2|| : 4.1061
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 | | 0.968463 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.110244 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.142057 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.054778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047325
*******************************************************************************
--------------------------
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= 0.703372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2156095086 5.8670331766
2 0.4441039365 12.0846828457
3 0.4771681208 12.9844050686
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.516248330815159
@@ 2 2 -194.287753902853837
@@ 2 3 -194.254689718541954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2113 %
Double Excitation Contribution (+/-): 0.4672 % / 1.3215 %
||T1||/||T2|| : 7.4099
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 | | 0.985302 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.047636 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.060074 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.064502 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.027854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1356 %
Double Excitation Contribution (+/-): 81.3821 % / 18.4823 %
||T1||/||T2|| : 0.0369
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 | | -0.034977 |
| 5 6 | 2 1 | 82 | | 0.010046 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.214020 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.295098 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.866633 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.218473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.007366
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0013 %
Double Excitation Contribution (+/-): 0.0129 % / 99.9858 %
||T1||/||T2|| : 0.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 84 | | 0.002522 |
| 8 7 | 1 1 | 109 | | -0.002522 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.479899 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.479899 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.479899 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.479899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.000730
Printed all double excitations greater than 0.199999
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= 0.477168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215144 5.854375
2 0.461671 12.562709
3 0.493243 13.421831
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= 0.493243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215171 5.855094
2 0.460542 12.531980
3 0.492202 13.393509
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= 0.492202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215165 5.854932
2 0.460615 12.533981
3 0.492270 13.395356
Converged root to diff. -0.000068 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.239587566636004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2966 %
Double Excitation Contribution (+/-): 0.4409 % / 1.2625 %
||T1||/||T2|| : 7.5964
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 | | 0.985744 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.046025 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.058503 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.062943 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.026226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0994 %
Double Excitation Contribution (+/-): 78.3752 % / 21.5254 %
||T1||/||T2|| : 0.0315
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 | | -0.029326 |
| 5 6 | 2 1 | 82 | | 0.010121 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.214978 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.318908 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.848656 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.237145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.006305
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0013 %
Double Excitation Contribution (+/-): 0.0135 % / 99.9852 %
||T1||/||T2|| : 0.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 84 | | 0.002500 |
| 8 7 | 1 1 | 109 | | -0.002500 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.479090 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.479090 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.479090 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.479090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.000724
Printed all double excitations greater than 0.199999
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= 0.460615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215107 5.853353
2 0.462817 12.593898
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= 0.462817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215119 5.853686
2 0.462666 12.589778
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= 0.462666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215118 5.853663
2 0.462676 12.590061
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.269181582952314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3074 %
Double Excitation Contribution (+/-): 0.4376 % / 1.2550 %
||T1||/||T2|| : 7.6212
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 | | 0.985800 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.045802 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.058273 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.062728 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.026065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0955 %
Double Excitation Contribution (+/-): 77.9687 % / 21.9358 %
||T1||/||T2|| : 0.0309
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 | | -0.028663 |
| 5 6 | 2 1 | 82 | | 0.010099 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.215089 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.322135 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.846204 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.239573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.006181
Printed all double excitations greater than 0.199904
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214721 5.842866
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214720 5.842817
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.517138277151020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3790 %
Double Excitation Contribution (+/-): 0.4164 % / 1.2046 %
||T1||/||T2|| : 7.7904
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 | | 0.986171 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.044393 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.056878 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.061335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025464
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.818462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2284950101 6.2176655087
2 0.4547406734 12.3741231793
3 0.5852057178 15.9242576289
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.503362829310987
@@ 3 2 -194.277117165986255
@@ 3 3 -194.146652121571123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7175 %
Double Excitation Contribution : 6.2825 %
||T1||/||T2|| : 3.8623
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 | | 0.964911 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.118930 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.150156 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.053626 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.061871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.193616
Printed all double excitations greater than 0.050130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2397 %
Double Excitation Contribution : 99.7603 %
||T1||/||T2|| : 0.0490
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 | | -0.047925 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.567310 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.758852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.009792
Printed all double excitations greater than 0.199760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9285 %
Double Excitation Contribution : 99.0715 %
||T1||/||T2|| : 0.0968
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 | | -0.057604 |
| 5 7 | 2 1 | 90 | | 0.076064 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.491072 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.661722 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.243977 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.414625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.019272
Printed all double excitations greater than 0.199069
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= 0.585206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228129 6.207706
2 0.477424 12.991359
3 0.604504 16.449392
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= 0.604504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228157 6.208471
2 0.475747 12.945731
3 0.603070 16.410360
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= 0.603070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228153 6.208371
2 0.475872 12.949133
3 0.603177 16.413293
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= 0.603177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228154 6.208379
2 0.475862 12.948877
3 0.603169 16.413072
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.128688506136172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0288 %
Double Excitation Contribution : 5.9712 %
||T1||/||T2|| : 3.9683
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 | | 0.966529 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.115088 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.146631 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.049311 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.058621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1737 %
Double Excitation Contribution : 99.8263 %
||T1||/||T2|| : 0.0417
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 | | -0.040434 |
| 5 7 | 2 1 | 90 | | 0.008913 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.552742 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.763208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.008336
Printed all double excitations greater than 0.199826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9734 %
Double Excitation Contribution : 99.0266 %
||T1||/||T2|| : 0.0991
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 | | -0.053534 |
| 5 7 | 2 1 | 90 | | 0.081672 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.492150 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.669918 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.228836 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.406602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.019732
Printed all double excitations greater than 0.199024
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= 0.475862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227986 6.203827
2 0.486369 13.234763
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= 0.486369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228000 6.204197
2 0.485549 13.212458
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= 0.485549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227998 6.204144
2 0.485612 13.214165
Converged root to diff. -0.000063 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.246246183578450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1640 %
Double Excitation Contribution : 5.8360 %
||T1||/||T2|| : 4.0168
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 | | 0.967231 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.113354 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.145008 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.057235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1506 %
Double Excitation Contribution : 99.8494 %
||T1||/||T2|| : 0.0388
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 | | -0.037457 |
| 5 7 | 2 1 | 90 | | 0.008956 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.546097 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.765024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.007761
Printed all double excitations greater than 0.199849
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227716 6.196466
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227715 6.196450
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.504142484592563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4010 %
Double Excitation Contribution : 5.5990 %
||T1||/||T2|| : 4.1061
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 | | 0.968463 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.110244 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.142057 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.054778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047325
*******************************************************************************
--------------------------
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= 0.717971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2156452379 5.8680054211
2 0.4428287387 12.0499829471
3 0.4808815511 13.0854526470
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.516212601484881
@@ 3 2 -194.289029100701725
@@ 3 3 -194.250976288250115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2043 %
Double Excitation Contribution (+/-): 0.4695 % / 1.3262 %
||T1||/||T2|| : 7.3953
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 | | 0.985266 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.060194 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.064622 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.047778 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.027981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1390 %
Double Excitation Contribution (+/-): 81.6111 % / 18.2499 %
||T1||/||T2|| : 0.0373
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 | | -0.035459 |
| 5 7 | 2 1 | 90 | | 0.010032 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.293119 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.868006 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.217081 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.213880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.007457
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5322 %
Double Excitation Contribution (+/-): 17.8788 % / 81.5890 %
||T1||/||T2|| : 0.0731
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 | | 0.067567 |
| 5 7 | 2 1 | 90 | | -0.024976 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.314410 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.606397 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.200051 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.406568 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.492755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.014590
Printed all double excitations greater than 0.199467
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= 0.480882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215151 5.854553
2 0.461412 12.555648
3 0.499029 13.579283
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= 0.499029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215181 5.855383
2 0.460131 12.520809
3 0.497770 13.545012
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= 0.497770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215174 5.855189
2 0.460221 12.523243
3 0.497858 13.547404
Converged root to diff. -0.000088 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.233999901119688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2946 %
Double Excitation Contribution (+/-): 0.4415 % / 1.2639 %
||T1||/||T2|| : 7.5918
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 | | 0.985734 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.058542 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.062982 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.046062 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.026267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1001 %
Double Excitation Contribution (+/-): 78.4427 % / 21.4573 %
||T1||/||T2|| : 0.0317
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 | | -0.029450 |
| 5 7 | 2 1 | 90 | | 0.010101 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.318421 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.849054 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.236804 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.215010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.006327
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4837 %
Double Excitation Contribution (+/-): 21.0669 % / 78.4493 %
||T1||/||T2|| : 0.0697
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 | | 0.062844 |
| 5 7 | 2 1 | 90 | | -0.027390 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.301090 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.598603 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.440221 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.484205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.013910
Printed all double excitations greater than 0.199516
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= 0.460221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215106 5.853323
2 0.462844 12.594637
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= 0.462844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215120 5.853720
2 0.462664 12.589729
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= 0.462664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215119 5.853693
2 0.462676 12.590067
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.269181382046838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3075 %
Double Excitation Contribution (+/-): 0.4375 % / 1.2549 %
||T1||/||T2|| : 7.6214
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 | | 0.985801 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.058269 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.062726 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.045798 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.026070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0955 %
Double Excitation Contribution (+/-): 77.9597 % / 21.9449 %
||T1||/||T2|| : 0.0309
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 | | -0.028654 |
| 5 7 | 2 1 | 90 | | 0.010108 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.322174 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.846152 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.239628 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.215082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.006180
Printed all double excitations greater than 0.199905
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214721 5.842866
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214720 5.842816
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.517138285332379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3790 %
Double Excitation Contribution (+/-): 0.4164 % / 1.2046 %
||T1||/||T2|| : 7.7904
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 | | 0.986171 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.056878 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.061335 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.044393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025464
*******************************************************************************
--------------------------
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= 0.693206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4671454451 12.7116741896
2 0.5326858252 14.4951186537
3 0.5441074295 14.8059163158
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.264712394229548
@@ 4 2 -194.199172014132586
@@ 4 3 -194.187750409862048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0689 %
Double Excitation Contribution : 98.9311 %
||T1||/||T2|| : 0.1039
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 | | -0.072697 |
| 7 6 | 1 1 | 55 | | -0.072697 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.708081 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433998 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.020677
Printed all double excitations greater than 0.198928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.8178 %
Double Excitation Contribution : 47.1822 %
||T1||/||T2|| : 1.0580
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 | | -0.512372 |
| 7 6 | 1 1 | 55 | | 0.512372 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.334060 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.334060 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.334060 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.334060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.145352
Printed all double excitations greater than 0.137379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9155 %
Double Excitation Contribution : 22.0845 %
||T1||/||T2|| : 1.8783
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 | | 0.622784 |
| 7 6 | 1 1 | 55 | | 0.622784 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.282017 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.218873 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.218873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.176540
Printed all double excitations greater than 0.093988
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= 0.544107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477917 13.004789
2 0.537240 14.619035
3 0.545876 14.854030
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= 0.545876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477798 13.001543
2 0.537196 14.617846
3 0.545858 14.853562
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -194.185999452235677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3650 %
Double Excitation Contribution : 98.6350 %
||T1||/||T2|| : 0.1176
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 | | -0.082190 |
| 7 6 | 1 1 | 55 | | -0.082190 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.705013 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433368 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.023366
Printed all double excitations greater than 0.198630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.2520 %
Double Excitation Contribution : 34.7480 %
||T1||/||T2|| : 1.3704
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 | | -0.569567 |
| 7 6 | 1 1 | 55 | | 0.569567 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.283532 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.283532 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.283532 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.283532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.161557
Printed all double excitations greater than 0.117895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6870 %
Double Excitation Contribution : 17.3130 %
||T1||/||T2|| : 2.1854
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 | | 0.641604 |
| 7 6 | 1 1 | 55 | | 0.641604 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.264131 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.181211 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.181211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.181865
Printed all double excitations greater than 0.083218
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= 0.537196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478381 13.017422
2 0.537401 14.623413
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= 0.537401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478368 13.017049
2 0.537396 14.623278
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -194.194462235664673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3834 %
Double Excitation Contribution : 98.6166 %
||T1||/||T2|| : 0.1184
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 | | -0.082746 |
| 7 6 | 1 1 | 55 | | -0.082746 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.704848 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433324 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.023524
Printed all double excitations greater than 0.198612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7300 %
Double Excitation Contribution : 34.2700 %
||T1||/||T2|| : 1.3849
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 | | -0.571651 |
| 7 6 | 1 1 | 55 | | 0.571651 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.281408 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.281408 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.281408 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.281408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.162148
Printed all double excitations greater than 0.117081
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482220 13.121877
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481975 13.115202
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481990 13.115628
Converged root to diff. -0.000016 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -194.249867358144940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5224 %
Double Excitation Contribution : 98.4776 %
||T1||/||T2|| : 0.1243
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 | | -0.086818 |
| 7 6 | 1 1 | 55 | | -0.086818 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.703446 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433180 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.024677
Printed all double excitations greater than 0.198472
*******************************************************************************
--------------------------
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= 0.656663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4256944385 11.5837349213
2 0.4947115192 13.4617852216
3 0.5138213870 13.9817911779
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.306163400898413
@@ 4 2 -194.237146320186213
@@ 4 3 -194.218036452334786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3002 %
Double Excitation Contribution (+/-): 0.0685 % / 98.6314 %
||T1||/||T2|| : 0.1148
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 | | 0.079983 |
| 7 6 | 1 1 | 55 | | -0.079983 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.722848 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.430248 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.430248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.022805
Printed all double excitations greater than 0.198696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1155 %
Double Excitation Contribution (+/-): 0.0523 % / 80.8322 %
||T1||/||T2|| : 0.4861
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 | | -0.307935 |
| 7 6 | 1 1 | 55 | | -0.307935 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.273762 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.560660 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.560660 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.273762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.087442
Printed all double excitations greater than 0.179872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4812 %
Double Excitation Contribution (+/-): 0.1385 % / 36.3803 %
||T1||/||T2|| : 1.3185
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 | | 0.561189 |
| 7 6 | 1 1 | 55 | | 0.561189 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.405710 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.405710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.159350
Printed all double excitations greater than 0.120862
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= 0.513821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436536 11.878759
2 0.504779 13.735733
3 0.520778 14.171081
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= 0.520778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436040 11.865262
2 0.504333 13.723590
3 0.520489 14.163233
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= 0.520489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436061 11.865817
2 0.504350 13.724059
3 0.520496 14.163427
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -194.211361454757963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5024 %
Double Excitation Contribution (+/-): 0.0718 % / 98.4259 %
||T1||/||T2|| : 0.1235
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 | | 0.086017 |
| 7 6 | 1 1 | 55 | | -0.086017 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.721344 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.429327 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.429327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.024514
Printed all double excitations greater than 0.198492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7736 %
Double Excitation Contribution (+/-): 0.0709 % / 69.1555 %
||T1||/||T2|| : 0.6667
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 | | -0.390773 |
| 7 6 | 1 1 | 55 | | -0.390773 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.238008 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.525184 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.525184 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.238008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.110948
Printed all double excitations greater than 0.166405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7491 %
Double Excitation Contribution (+/-): 0.1382 % / 27.1127 %
||T1||/||T2|| : 1.6339
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 | | 0.600867 |
| 7 6 | 1 1 | 55 | | 0.600867 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.359680 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.359680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.170586
Printed all double excitations greater than 0.104405
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= 0.504350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437206 11.896968
2 0.505379 13.752072
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= 0.505379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437134 11.895015
2 0.505329 13.750715
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -194.226528353553050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5253 %
Double Excitation Contribution (+/-): 0.0722 % / 98.4026 %
||T1||/||T2|| : 0.1245
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 | | 0.086674 |
| 7 6 | 1 1 | 55 | | -0.086674 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.721243 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.429153 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.429153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.024700
Printed all double excitations greater than 0.198469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5994 %
Double Excitation Contribution (+/-): 0.0738 % / 67.3268 %
||T1||/||T2|| : 0.6955
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 | | -0.402205 |
| 7 6 | 1 1 | 55 | | -0.402205 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.232178 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.519307 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.519307 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.232178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.114192
Printed all double excitations greater than 0.164196
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441808 12.022214
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441498 12.013772
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441518 12.014329
Converged root to diff. -0.000020 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -194.290339370883231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6370 %
Double Excitation Contribution (+/-): 0.0736 % / 98.2894 %
||T1||/||T2|| : 0.1290
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 | | 0.089811 |
| 7 6 | 1 1 | 55 | | -0.089811 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.720444 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.428774 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.428774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.025589
Printed all double excitations greater than 0.198356
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.832765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2123421994 5.7781251707
2 0.2375811617 6.4649122726
3 0.5454218345 14.8416830951
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.519515640012855
@@ 5 2 -194.494276677650902
@@ 5 3 -194.186436004868938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1702 %
Double Excitation Contribution : 4.8298 %
||T1||/||T2|| : 4.4390
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 | | -0.688315 |
| 3 7 | 1 1 | 129 | | 0.688315 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.058510 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.106790 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058510 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.106790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.043954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4886 %
Double Excitation Contribution : 5.5114 %
||T1||/||T2|| : 4.1406
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 | | 0.685927 |
| 3 7 | 1 1 | 129 | | 0.685927 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.082720 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.106990 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.082720 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.106990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0813 %
Double Excitation Contribution : 99.9187 %
||T1||/||T2|| : 0.0285
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 | | -0.019804 |
| 3 7 | 1 1 | 129 | | 0.019804 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.612708 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.310433 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.612708 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.310433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.005704
Printed all double excitations greater than 0.199919
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= 0.545422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211714 5.761025
2 0.236677 6.440322
3 0.571945 15.563424
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= 0.571945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211764 5.762395
2 0.236748 6.442233
3 0.569798 15.504994
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= 0.569798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211759 5.762260
2 0.236740 6.442031
3 0.569974 15.509778
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= 0.569974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211760 5.762271
2 0.236741 6.442048
3 0.569960 15.509387
Converged root to diff. 0.000014 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -194.161898335112568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3560 %
Double Excitation Contribution : 4.6440 %
||T1||/||T2|| : 4.5313
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 | | -0.688987 |
| 3 7 | 1 1 | 129 | | 0.688987 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.056369 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.104469 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.056369 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.104469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7521 %
Double Excitation Contribution : 5.2479 %
||T1||/||T2|| : 4.2491
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 | | 0.686877 |
| 3 7 | 1 1 | 129 | | 0.686877 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.079354 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.104095 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.079354 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.104095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.194681
Printed all double excitations greater than 0.045817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0606 %
Double Excitation Contribution : 99.9394 %
||T1||/||T2|| : 0.0246
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 | | -0.017018 |
| 3 7 | 1 1 | 129 | | 0.017018 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.610150 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.313012 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.610150 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.313012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.004923
Printed all double excitations greater than 0.199939
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= 0.236741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211234 5.747967
2 0.236033 6.422779
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= 0.236033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211233 5.747933
2 0.236031 6.422731
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 -194.495826796460051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5289 %
Double Excitation Contribution : 4.4711 %
||T1||/||T2|| : 4.6223
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 | | -0.689613 |
| 3 7 | 1 1 | 129 | | 0.689613 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054385 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.102194 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054385 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.102194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9890 %
Double Excitation Contribution : 5.0110 %
||T1||/||T2|| : 4.3539
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 | | 0.687731 |
| 3 7 | 1 1 | 129 | | 0.687731 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.076297 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.101356 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.076297 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.101356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194925
Printed all double excitations greater than 0.044770
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211200 5.747047
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.520657748366915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5399 %
Double Excitation Contribution : 4.4601 %
||T1||/||T2|| : 4.6283
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 | | -0.689653 |
| 3 7 | 1 1 | 129 | | 0.689653 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054261 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.102042 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054261 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.102042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042238
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.789047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844042952 5.0178961279
2 0.2037305646 5.5437906690
3 0.5076088827 13.8127403361
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.547453544123556
@@ 5 2 -194.528127274756599
@@ 5 3 -194.224248956647415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8247 %
Double Excitation Contribution (+/-): 0.3855 % / 0.7898 %
||T1||/||T2|| : 9.1698
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 | | 0.699327 |
| 3 7 | 1 1 | 129 | | 0.699327 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.035019 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.029255 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.036979 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.029255 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036979 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.035019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7041 %
Double Excitation Contribution (+/-): 0.2647 % / 1.0312 %
||T1||/||T2|| : 8.7272
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 | | -0.700377 |
| 3 7 | 1 1 | 129 | | 0.700377 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.024317 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.042644 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.037239 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.042644 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.037239 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0780 %
Double Excitation Contribution (+/-): 0.0335 % / 99.8885 %
||T1||/||T2|| : 0.0279
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 | | -0.019512 |
| 3 7 | 1 1 | 129 | | 0.019512 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.689393 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.689393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.005585
Printed all double excitations greater than 0.199922
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= 0.507609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183518 4.993773
2 0.202959 5.522804
3 0.532696 14.495400
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= 0.532696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183583 4.995553
2 0.203016 5.524342
3 0.530728 14.441853
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= 0.530728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183574 4.995303
2 0.203007 5.524100
3 0.530884 14.446095
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= 0.530884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183575 4.995323
2 0.203008 5.524119
3 0.530872 14.445759
Converged root to diff. 0.000012 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -194.200985935941418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8711 %
Double Excitation Contribution (+/-): 0.3671 % / 0.7619 %
||T1||/||T2|| : 9.3583
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 | | 0.699490 |
| 3 7 | 1 1 | 129 | | 0.699490 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.033756 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.028292 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.036059 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.028292 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036059 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.033756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7548 %
Double Excitation Contribution (+/-): 0.2542 % / 0.9910 %
||T1||/||T2|| : 8.9055
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 | | -0.700557 |
| 3 7 | 1 1 | 129 | | 0.700557 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023351 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.041349 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036295 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.041349 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036295 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0625 %
Double Excitation Contribution (+/-): 0.0367 % / 99.9008 %
||T1||/||T2|| : 0.0250
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 | | -0.017420 |
| 3 7 | 1 1 | 129 | | 0.017420 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.687998 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.687998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.004999
Printed all double excitations greater than 0.199938
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= 0.203008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182826 4.974951
2 0.202360 5.506485
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= 0.202360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182824 4.974888
2 0.202357 5.506424
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -194.529500465861560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9138 %
Double Excitation Contribution (+/-): 0.3504 % / 0.7358 %
||T1||/||T2|| : 9.5429
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 | | 0.699646 |
| 3 7 | 1 1 | 129 | | 0.699646 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.032600 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.027410 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035187 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.027410 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035187 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.032600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8018 %
Double Excitation Contribution (+/-): 0.2446 % / 0.9536 %
||T1||/||T2|| : 9.0806
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 | | -0.700728 |
| 3 7 | 1 1 | 129 | | 0.700728 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022475 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.040137 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035393 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.040137 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035393 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021893
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182792 4.974034
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.549065462110320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9159 %
Double Excitation Contribution (+/-): 0.3496 % / 0.7345 %
||T1||/||T2|| : 9.5520
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 | | 0.699653 |
| 3 7 | 1 1 | 129 | | 0.699653 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.032550 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.027371 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035148 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.027371 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035148 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.032550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020824
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.796616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2258349087 6.1452804689
2 0.3673903595 9.9972002276
3 0.4995029976 13.5921679815
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.506022930660265
@@ 6 2 -194.364467479859599
@@ 6 3 -194.232354841776555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8642 %
Double Excitation Contribution : 5.1358 %
||T1||/||T2|| : 4.2978
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 | | 0.958120 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.077072 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.046218 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.119130 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.091044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2475 %
Double Excitation Contribution : 6.7525 %
||T1||/||T2|| : 3.7161
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 | | 0.950407 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.089586 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.115000 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.129194 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.100622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.193129
Printed all double excitations greater than 0.051971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1108 %
Double Excitation Contribution : 97.8892 %
||T1||/||T2|| : 0.1468
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 | | 0.141671 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.425042 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.263505 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.818217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.029057
Printed all double excitations greater than 0.197878
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= 0.499503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225516 6.136615
2 0.367955 10.012571
3 0.531425 14.460816
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= 0.531425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225546 6.137428
2 0.367922 10.011655
3 0.528470 14.380390
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= 0.528470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225542 6.137310
2 0.367925 10.011758
3 0.528744 14.387846
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= 0.528744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225542 6.137321
2 0.367926 10.011765
3 0.528720 14.387196
Converged root to diff. 0.000024 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -194.203138102072444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1388 %
Double Excitation Contribution : 4.8612 %
||T1||/||T2|| : 4.4239
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 | | 0.959180 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.070829 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.116758 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.088235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0080 %
Double Excitation Contribution : 5.9920 %
||T1||/||T2|| : 3.9609
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 | | 0.953617 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.078967 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.094864 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.126298 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.098234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9816 %
Double Excitation Contribution : 99.0184 %
||T1||/||T2|| : 0.0996
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 | | 0.093689 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.474205 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.811121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.019815
Printed all double excitations greater than 0.199016
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= 0.367926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225406 6.133604
2 0.368057 10.015344
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= 0.368057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225406 6.133608
2 0.368057 10.015348
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.363800578339351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2620 %
Double Excitation Contribution : 4.7380 %
||T1||/||T2|| : 4.4839
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 | | 0.959660 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.068164 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.115521 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.086842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2866 %
Double Excitation Contribution : 5.7134 %
||T1||/||T2|| : 4.0624
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 | | 0.954767 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.074576 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.087339 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.124856 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.096957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047805
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225299 6.130707
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225299 6.130703
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 -194.506558628226514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3517 %
Double Excitation Contribution : 4.6483 %
||T1||/||T2|| : 4.5292
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 | | 0.960030 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.066201 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.114603 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.085818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043120
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.751386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2082959988 5.6680224540
2 0.3637599091 9.8984106454
3 0.4923734512 13.3981631556
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.523561840522120
@@ 6 2 -194.368097930317845
@@ 6 3 -194.239484388159980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6548 %
Double Excitation Contribution (+/-): 0.3133 % / 1.0319 %
||T1||/||T2|| : 8.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.977708 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.026097 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.054274 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.036653 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.046251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5475 %
Double Excitation Contribution (+/-): 0.8081 % / 1.6444 %
||T1||/||T2|| : 6.3067
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 | | 0.972818 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.049373 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.058176 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.059167 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.040792 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.051890 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.067616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4682 %
Double Excitation Contribution (+/-): 82.7111 % / 15.8207 %
||T1||/||T2|| : 0.1221
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 | | 0.112447 |
| 1 6 | 3 1 | 84 | | 0.028334 |
| 4 7 | 1 1 | 109 | | 0.028334 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.215325 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.313780 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.895257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.024234
Printed all double excitations greater than 0.198526
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= 0.492373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207833 5.655429
2 0.364161 9.909336
3 0.517663 14.086332
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= 0.517663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207873 5.656516
2 0.364141 9.908794
3 0.515564 14.029213
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= 0.515564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207865 5.656300
2 0.364134 9.908593
3 0.515740 14.034010
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= 0.515740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207866 5.656318
2 0.364135 9.908611
3 0.515726 14.033607
Converged root to diff. 0.000015 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -194.216132254208276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7117 %
Double Excitation Contribution (+/-): 0.3016 % / 0.9867 %
||T1||/||T2|| : 8.7534
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 | | 0.977864 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.023860 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.053015 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.035401 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.045218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8763 %
Double Excitation Contribution (+/-): 0.6516 % / 1.4721 %
||T1||/||T2|| : 6.7889
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 | | 0.974072 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.043789 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.050088 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.058067 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.040015 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.050697 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.055865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7645 %
Double Excitation Contribution (+/-): 27.5530 % / 70.6825 %
||T1||/||T2|| : 0.1340
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 | | -0.087706 |
| 1 6 | 2 1 | 83 | | 0.098866 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.326568 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.268796 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.514586 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.688055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.026567
Printed all double excitations greater than 0.198228
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= 0.364135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207649 5.650409
2 0.364243 9.911568
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= 0.364243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207649 5.650419
2 0.364244 9.911579
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.367614009743590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7403 %
Double Excitation Contribution (+/-): 0.2956 % / 0.9641 %
||T1||/||T2|| : 8.8535
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 | | 0.977947 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.022804 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.052338 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.034743 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.044643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0091 %
Double Excitation Contribution (+/-): 0.5942 % / 1.3967 %
||T1||/||T2|| : 7.0163
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 | | 0.974569 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.041061 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.046464 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.057464 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.039509 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.050046 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.051092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207453 5.645081
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207452 5.645065
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 -194.524405515862952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7648 %
Double Excitation Contribution (+/-): 0.2904 % / 0.9448 %
||T1||/||T2|| : 8.9421
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 | | 0.978035 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.051742 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.034170 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.044140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022228
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.796616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2258349087 6.1452804689
2 0.3673903595 9.9972002276
3 0.4995029977 13.5921679832
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.506022930659555
@@ 7 2 -194.364467479860082
@@ 7 3 -194.232354841715619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8642 %
Double Excitation Contribution : 5.1358 %
||T1||/||T2|| : 4.2978
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 | | 0.958120 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.046218 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.077072 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.119130 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.091044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2475 %
Double Excitation Contribution : 6.7525 %
||T1||/||T2|| : 3.7161
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 | | 0.950407 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.115000 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.089586 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.100622 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.129194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.193129
Printed all double excitations greater than 0.051971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1108 %
Double Excitation Contribution : 97.8892 %
||T1||/||T2|| : 0.1468
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 | | 0.141671 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.263505 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.425042 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.818217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.029057
Printed all double excitations greater than 0.197878
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= 0.499503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225516 6.136615
2 0.367955 10.012571
3 0.531425 14.460816
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= 0.531425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225546 6.137428
2 0.367922 10.011655
3 0.528470 14.380390
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= 0.528470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225542 6.137310
2 0.367925 10.011758
3 0.528744 14.387846
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= 0.528744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225542 6.137321
2 0.367926 10.011765
3 0.528720 14.387196
Converged root to diff. 0.000024 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -194.203138102072558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1388 %
Double Excitation Contribution : 4.8612 %
||T1||/||T2|| : 4.4239
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 | | 0.959180 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.070829 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.116758 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.088235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0080 %
Double Excitation Contribution : 5.9920 %
||T1||/||T2|| : 3.9609
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 | | 0.953617 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.094864 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.078967 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.098234 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.126298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9816 %
Double Excitation Contribution : 99.0184 %
||T1||/||T2|| : 0.0996
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 | | 0.093689 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.474205 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.811121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.019815
Printed all double excitations greater than 0.199016
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= 0.367926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225406 6.133604
2 0.368057 10.015344
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= 0.368057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225406 6.133608
2 0.368057 10.015348
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.363800578339266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2620 %
Double Excitation Contribution : 4.7380 %
||T1||/||T2|| : 4.4839
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 | | 0.959660 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.068164 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.115521 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.086842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2866 %
Double Excitation Contribution : 5.7134 %
||T1||/||T2|| : 4.0624
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 | | 0.954767 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.087339 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.074576 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.096957 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.124856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047805
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225299 6.130707
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225299 6.130703
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 -194.506558628226429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3517 %
Double Excitation Contribution : 4.6483 %
||T1||/||T2|| : 4.5292
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 | | 0.960030 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.066201 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.114603 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.085818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043120
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.751386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2082959987 5.6680224497
2 0.3637599090 9.8984106437
3 0.4923734504 13.3981631332
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.523561840679804
@@ 7 2 -194.368097930379804
@@ 7 3 -194.239484388986028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6548 %
Double Excitation Contribution (+/-): 0.3133 % / 1.0319 %
||T1||/||T2|| : 8.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.977708 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.026097 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.036653 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.054274 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.046251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5475 %
Double Excitation Contribution (+/-): 0.8081 % / 1.6444 %
||T1||/||T2|| : 6.3067
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 | | 0.972818 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.067616 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.058177 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.049372 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.040792 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.051890 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.059168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4682 %
Double Excitation Contribution (+/-): 82.7111 % / 15.8207 %
||T1||/||T2|| : 0.1221
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 | | 0.112447 |
| 1 7 | 3 1 | 92 | | -0.028335 |
| 4 6 | 1 1 | 82 | | 0.028333 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.895257 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.313754 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.215351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.024234
Printed all double excitations greater than 0.198526
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= 0.492373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207833 5.655429
2 0.364161 9.909336
3 0.517663 14.086332
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= 0.517663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207873 5.656517
2 0.364141 9.908793
3 0.515564 14.029212
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= 0.515564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207865 5.656301
2 0.364134 9.908580
3 0.515740 14.034010
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= 0.515740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207866 5.656319
2 0.364134 9.908598
3 0.515726 14.033607
Converged root to diff. 0.000015 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -194.216132238818091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7117 %
Double Excitation Contribution (+/-): 0.3016 % / 0.9867 %
||T1||/||T2|| : 8.7534
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 | | 0.977864 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.023859 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.035402 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.053014 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.045217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8763 %
Double Excitation Contribution (+/-): 0.6516 % / 1.4721 %
||T1||/||T2|| : 6.7888
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 | | 0.974071 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.055867 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.050089 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.043790 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.040014 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.050697 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.058066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7651 %
Double Excitation Contribution (+/-): 27.5446 % / 70.6903 %
||T1||/||T2|| : 0.1340
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 | | -0.087720 |
| 1 7 | 2 1 | 91 | | 0.098881 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.514513 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.268894 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.326565 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.688086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.026571
Printed all double excitations greater than 0.198227
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= 0.364134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207649 5.650409
2 0.364243 9.911568
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= 0.364243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207649 5.650419
2 0.364244 9.911579
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.367614005265580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7403 %
Double Excitation Contribution (+/-): 0.2956 % / 0.9641 %
||T1||/||T2|| : 8.8535
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 | | 0.977947 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.022804 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.034742 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.052338 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.044643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0091 %
Double Excitation Contribution (+/-): 0.5942 % / 1.3967 %
||T1||/||T2|| : 7.0163
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 | | 0.974569 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.051092 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.046464 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.041061 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.039509 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.050046 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.057464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207453 5.645081
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207452 5.645065
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 -194.524405516198811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7648 %
Double Excitation Contribution (+/-): 0.2904 % / 0.9448 %
||T1||/||T2|| : 8.9421
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 | | 0.978035 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.034170 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.051742 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.044140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022228
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.783357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122176557 5.7747361654
2 0.2181372997 5.9358178737
3 0.4903281822 13.3425085541
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.519640183666951
@@ 8 2 -194.513720539631066
@@ 8 3 -194.241529657195400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2100 %
Double Excitation Contribution : 4.7900 %
||T1||/||T2|| : 4.4584
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 | | 0.688459 |
| 3 6 | 1 1 | 55 | | 0.688459 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.088610 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.075750 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.088610 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.075750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5206 %
Double Excitation Contribution : 4.4794 %
||T1||/||T2|| : 4.6179
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 | | 0.689495 |
| 3 6 | 1 1 | 55 | | -0.689495 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.089593 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.072596 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.089593 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.072596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2945 %
Double Excitation Contribution : 99.7055 %
||T1||/||T2|| : 0.0543
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 | | 0.038071 |
| 3 6 | 1 1 | 55 | | -0.038071 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.692720 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.692720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.010853
Printed all double excitations greater than 0.199705
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= 0.490328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211616 5.758354
2 0.217505 5.918599
3 0.522352 14.213929
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= 0.522352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211674 5.759933
2 0.217565 5.920239
3 0.519302 14.130939
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= 0.519302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211667 5.759748
2 0.217558 5.920042
3 0.519597 14.138949
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= 0.519597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211668 5.759766
2 0.217558 5.920061
3 0.519569 14.138179
Converged root to diff. 0.000028 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -194.212289317394863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3853 %
Double Excitation Contribution : 4.6147 %
||T1||/||T2|| : 4.5464
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 | | 0.689093 |
| 3 6 | 1 1 | 55 | | 0.689093 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.086427 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.073705 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.086427 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.073705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6880 %
Double Excitation Contribution : 4.3120 %
||T1||/||T2|| : 4.7108
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 | | 0.690100 |
| 3 6 | 1 1 | 55 | | -0.690100 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.087366 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.070446 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.087366 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.070446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2262 %
Double Excitation Contribution : 99.7738 %
||T1||/||T2|| : 0.0476
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 | | 0.033312 |
| 3 6 | 1 1 | 55 | | -0.033312 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.691295 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.691295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.009512
Printed all double excitations greater than 0.199774
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= 0.217558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211210 5.747322
2 0.217074 5.906888
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= 0.217074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211209 5.747299
2 0.217073 5.906863
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -194.514784623586479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5374 %
Double Excitation Contribution : 4.4626 %
||T1||/||T2|| : 4.6269
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 | | 0.689643 |
| 3 6 | 1 1 | 55 | | 0.689643 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.084486 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.071871 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.084486 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.071871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8326 %
Double Excitation Contribution : 4.1674 %
||T1||/||T2|| : 4.7954
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 | | 0.690624 |
| 3 6 | 1 1 | 55 | | -0.690624 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.085388 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.068557 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.085388 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.068557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040828
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211202 5.747097
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.520655919506510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5398 %
Double Excitation Contribution : 4.4602 %
||T1||/||T2|| : 4.6282
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 | | 0.689652 |
| 3 6 | 1 1 | 55 | | 0.689652 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.084460 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.071847 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.084460 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.071847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042239
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.753510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2036182121 5.5407334019
2 0.2195454452 5.9741354617
3 0.4783482957 13.0165192592
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.528239627257847
@@ 8 2 -194.512312394140253
@@ 8 3 -194.253509543716348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7120 %
Double Excitation Contribution (+/-): 0.2630 % / 1.0250 %
||T1||/||T2|| : 8.7545
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 | | 0.700405 |
| 3 6 | 1 1 | 55 | | 0.700405 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.024162 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.041832 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.024162 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.037709 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.041832 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.037709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5379 %
Double Excitation Contribution (+/-): 0.3083 % / 1.1538 %
||T1||/||T2|| : 8.2096
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 | | -0.700370 |
| 3 6 | 1 1 | 55 | | 0.700370 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.041816 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.039067 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.041816 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.039067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3786 %
Double Excitation Contribution (+/-): 98.6237 % / 0.9976 %
||T1||/||T2|| : 0.0617
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 | | 0.043279 |
| 3 6 | 1 1 | 55 | | -0.043279 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.972784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.012307
Printed all double excitations greater than 0.199621
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= 0.478348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202894 5.521028
2 0.219017 5.959743
3 0.505760 13.762420
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= 0.505760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202957 5.522753
2 0.219060 5.960924
3 0.503353 13.696935
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= 0.503353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202947 5.522463
2 0.219050 5.960650
3 0.503567 13.702748
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= 0.503567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202948 5.522489
2 0.219051 5.960674
3 0.503548 13.702233
Converged root to diff. 0.000019 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -194.228310035076618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7589 %
Double Excitation Contribution (+/-): 0.2533 % / 0.9878 %
||T1||/||T2|| : 8.9204
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 | | 0.700573 |
| 3 6 | 1 1 | 55 | | 0.700573 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.023280 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.040809 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.023280 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.036660 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.040809 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.036660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6009 %
Double Excitation Contribution (+/-): 0.2930 % / 1.1062 %
||T1||/||T2|| : 8.3948
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 | | -0.700594 |
| 3 6 | 1 1 | 55 | | 0.700594 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.040750 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.038092 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040750 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.038092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2973 %
Double Excitation Contribution (+/-): 98.6493 % / 1.0533 %
||T1||/||T2|| : 0.0546
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 | | 0.038325 |
| 3 6 | 1 1 | 55 | | -0.038325 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.970969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.010905
Printed all double excitations greater than 0.199702
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= 0.219051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202387 5.507239
2 0.218636 5.949400
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= 0.218636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202386 5.507200
2 0.218635 5.949362
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -194.513222817884611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7998 %
Double Excitation Contribution (+/-): 0.2450 % / 0.9552 %
||T1||/||T2|| : 9.0731
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 | | 0.700721 |
| 3 6 | 1 1 | 55 | | 0.700721 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022512 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.039893 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022512 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.035728 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.039893 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.035728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6537 %
Double Excitation Contribution (+/-): 0.2807 % / 1.0656 %
||T1||/||T2|| : 8.5601
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 | | -0.700782 |
| 3 6 | 1 1 | 55 | | 0.700782 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.039796 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.037196 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.039796 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.037196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023206
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202364 5.506594
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.529494224224919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8017 %
Double Excitation Contribution (+/-): 0.2446 % / 0.9537 %
||T1||/||T2|| : 9.0804
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 | | 0.700728 |
| 3 6 | 1 1 | 55 | | 0.700728 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022482 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.039855 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022482 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.035690 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.039855 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.035690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021893
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -194.1846081588
Total MP2 energy: -194.7230840843
Total CC2 energy: -194.7249252936
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5548386 | 15.09793 | 121772.996 | 97.90 |
| ^1Ag | 2 | 0.6802002 | 18.50919 | 149286.697 | 96.19 |
| ^1Ag | 3 | 1.0951762 | 29.80126 | 240363.393 | 2.96 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5104638 | 13.89043 | 112033.847 | 99.39 |
| ^3Ag | 2 | 0.5332458 | 14.51036 | 117033.926 | 99.28 |
| ^3Ag | 3 | 1.1562661 | 31.46360 | 253771.076 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2196949 | 5.97820 | 48217.455 | 95.84 |
| ^1B3u | 2 | 0.8653464 | 23.54727 | 189921.591 | 95.33 |
| ^1B3u | 3 | 1.1926133 | 32.45266 | 261748.369 | 2.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2067044 | 5.62471 | 45366.369 | 98.72 |
| ^3B3u | 2 | 0.8431890 | 22.94434 | 185058.601 | 98.72 |
| ^3B3u | 3 | 1.1920623 | 32.43766 | 261627.421 | 15.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2196947 | 5.97820 | 48217.406 | 95.84 |
| ^1B2u | 2 | 0.8653468 | 23.54728 | 189921.660 | 95.33 |
| ^1B2u | 3 | 1.1926133 | 32.45266 | 261748.368 | 2.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2067045 | 5.62472 | 45366.394 | 98.72 |
| ^3B2u | 2 | 0.8431870 | 22.94429 | 185058.161 | 98.72 |
| ^3B2u | 3 | 1.1920621 | 32.43766 | 261627.397 | 15.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5516204 | 15.01035 | 121066.674 | 97.47 |
| ^1B1g | 2 | 0.5548387 | 15.09793 | 121773.025 | 96.97 |
| ^1B1g | 3 | 1.0968389 | 29.84650 | 240728.305 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5332458 | 14.51036 | 117033.926 | 99.28 |
| ^3B1g | 2 | 0.5505123 | 14.98020 | 120823.491 | 99.12 |
| ^3B1g | 3 | 1.0968369 | 29.84645 | 240727.867 | 0.33 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2079121 | 5.65758 | 45631.438 | 96.83 |
| ^1B1u | 2 | 0.2317418 | 6.30601 | 50861.440 | 96.34 |
| ^1B1u | 3 | 1.1540407 | 31.40305 | 253282.662 | 4.38 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1787599 | 4.86430 | 39233.254 | 99.13 |
| ^3B1u | 2 | 0.1980767 | 5.38994 | 43472.813 | 99.05 |
| ^3B1u | 3 | 1.1529648 | 31.37377 | 253046.516 | 73.17 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2230342 | 6.06907 | 48950.348 | 96.76 |
| ^1B2g | 2 | 0.3648499 | 9.92807 | 80075.299 | 96.42 |
| ^1B2g | 3 | 0.8923718 | 24.28267 | 195852.967 | 98.10 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2047665 | 5.57198 | 44941.059 | 99.06 |
| ^3B2g | 2 | 0.3609876 | 9.82297 | 79227.611 | 98.81 |
| ^3B2g | 3 | 0.8719484 | 23.72692 | 191370.550 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2230342 | 6.06907 | 48950.351 | 96.76 |
| ^1B3g | 2 | 0.3648499 | 9.92807 | 80075.294 | 96.42 |
| ^1B3g | 3 | 0.8923715 | 24.28266 | 195852.914 | 98.10 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2047666 | 5.57198 | 44941.074 | 99.06 |
| ^3B3g | 2 | 0.3609878 | 9.82298 | 79227.660 | 98.81 |
| ^3B3g | 3 | 0.8719511 | 23.72700 | 191371.151 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2079121 | 5.65758 | 45631.436 | 96.83 |
| ^1Au | 2 | 0.2134399 | 5.80799 | 46844.638 | 97.01 |
| ^1Au | 3 | 1.1569175 | 31.48133 | 253914.042 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1980765 | 5.38993 | 43472.758 | 99.05 |
| ^3Au | 2 | 0.2145995 | 5.83955 | 47099.148 | 98.95 |
| ^3Au | 3 | 1.1567427 | 31.47657 | 253875.685 | 0.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.1700866961
2 ^1Ag -194.0447250481
3 ^1Ag -193.6297490804
1 ^3Ag -194.2144615240
2 ^3Ag -194.1916794858
3 ^3Ag -193.5686591828
1 ^1B3u -194.5052304035
2 ^1B3u -193.8595788473
3 ^1B3u -193.5323119618
1 ^3B3u -194.5182209041
2 ^3B3u -193.8817362585
3 ^3B3u -193.5328630400
1 ^1B2u -194.5052306243
2 ^1B2u -193.8595785312
3 ^1B2u -193.5323119642
1 ^3B2u -194.5182207918
2 ^3B2u -193.8817382627
3 ^3B2u -193.5328631525
1 ^1B1g -194.1733049351
2 ^1B1g -194.1700865620
3 ^1B1g -193.6280864212
1 ^3B1g -194.1916794858
2 ^3B1g -194.1744129552
3 ^3B1g -193.6280884165
1 ^1B1u -194.5170131599
2 ^1B1u -194.4931835179
3 ^1B1u -193.5708845603
1 ^3B1u -194.5461654328
2 ^3B1u -194.5268485820
3 ^3B1u -193.5719605233
1 ^1B2g -194.5018910940
2 ^1B2g -194.3600753803
3 ^1B2g -193.8325535068
1 ^3B2g -194.5201587586
2 ^3B2g -194.3639377331
3 ^3B2g -193.8529769001
1 ^1B3g -194.5018910825
2 ^1B3g -194.3600754065
3 ^1B3g -193.8325537477
1 ^3B3g -194.5201586917
2 ^3B3g -194.3639375113
3 ^3B3g -193.8529741623
1 ^1Au -194.5170131711
2 ^1Au -194.5114854167
3 ^1Au -193.5680077843
1 ^3Au -194.5268488319
2 ^3Au -194.5103257850
3 ^3Au -193.5681825491
Total SCF energy: -194.1846081588
Total RSTAR energy: -194.7249252936
Total CCSD energy: -194.7190816137
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5511347 | 14.99714 | 120960.080 | 97.14 |
| ^1Ag | 2 | 0.6880653 | 18.72321 | 151012.875 | 72.58 |
| ^1Ag | 3 | 0.6932062 | 18.86310 | 152141.169 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5072178 | 13.80210 | 111321.431 | 99.34 |
| ^3Ag | 2 | 0.5302708 | 14.42940 | 116380.994 | 99.13 |
| ^3Ag | 3 | 0.7252857 | 19.73603 | 159181.815 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2284400 | 6.21617 | 50136.774 | 96.17 |
| ^1B3u | 2 | 0.7203044 | 19.60048 | 158088.550 | 0.02 |
| ^1B3u | 3 | 0.8184623 | 22.27149 | 179631.719 | 14.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2139935 | 5.82306 | 46966.152 | 98.92 |
| ^3B3u | 2 | 0.6766233 | 18.41186 | 148501.641 | 0.01 |
| ^3B3u | 3 | 0.7033721 | 19.13973 | 154372.328 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2284400 | 6.21617 | 50136.774 | 96.17 |
| ^1B2u | 2 | 0.7203044 | 19.60048 | 158088.550 | 0.02 |
| ^1B2u | 3 | 0.8184623 | 22.27149 | 179631.719 | 14.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2139936 | 5.82306 | 46966.167 | 98.92 |
| ^3B2u | 2 | 0.6766233 | 18.41186 | 148501.642 | 0.01 |
| ^3B2u | 3 | 0.7179710 | 19.53698 | 157576.418 | 1.07 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5487713 | 14.93283 | 120441.373 | 96.54 |
| ^1B1g | 2 | 0.5511350 | 14.99715 | 120960.142 | 95.60 |
| ^1B1g | 3 | 0.6932062 | 18.86310 | 152141.170 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5302690 | 14.42935 | 116380.597 | 99.13 |
| ^3B1g | 2 | 0.5469636 | 14.88364 | 120044.628 | 98.85 |
| ^3B1g | 3 | 0.6566625 | 17.86870 | 144120.768 | 1.20 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2105205 | 5.72855 | 46203.904 | 96.70 |
| ^1B1u | 2 | 0.2363150 | 6.43046 | 51865.149 | 96.41 |
| ^1B1u | 3 | 0.8327652 | 22.66069 | 182770.828 | 0.13 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1801566 | 4.90231 | 39539.809 | 99.20 |
| ^3B1u | 2 | 0.2004665 | 5.45497 | 43997.308 | 99.12 |
| ^3B1u | 3 | 0.7890470 | 21.47106 | 173175.788 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2260607 | 6.15142 | 49614.589 | 96.70 |
| ^1B2g | 2 | 0.3699386 | 10.06654 | 81192.134 | 96.47 |
| ^1B2g | 3 | 0.7966164 | 21.67703 | 174837.089 | 0.77 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2067297 | 5.62540 | 45371.916 | 99.11 |
| ^3B2g | 2 | 0.3655331 | 9.94666 | 80225.244 | 98.91 |
| ^3B2g | 3 | 0.7513857 | 20.44625 | 164910.105 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2260607 | 6.15142 | 49614.589 | 96.70 |
| ^1B3g | 2 | 0.3699386 | 10.06654 | 81192.133 | 96.47 |
| ^1B3g | 3 | 0.7966164 | 21.67703 | 174837.089 | 0.77 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2067297 | 5.62540 | 45371.916 | 99.11 |
| ^3B3g | 2 | 0.3655331 | 9.94666 | 80225.244 | 98.91 |
| ^3B3g | 3 | 0.7513857 | 20.44625 | 164910.106 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2105205 | 5.72855 | 46203.898 | 96.70 |
| ^1Au | 2 | 0.2161118 | 5.88070 | 47431.050 | 96.93 |
| ^1Au | 3 | 0.7833573 | 21.31624 | 171927.042 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2004665 | 5.45497 | 43997.308 | 99.12 |
| ^3Au | 2 | 0.2177028 | 5.92399 | 47780.244 | 99.03 |
| ^3Au | 3 | 0.7535103 | 20.50406 | 165376.385 | 0.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.1679469297
2 ^1Ag -194.0310163205
3 ^1Ag -194.0258754352
1 ^3Ag -194.2118638466
2 ^3Ag -194.1888107821
3 ^3Ag -193.9937958927
1 ^1B3u -194.4906416610
2 ^1B3u -193.9987771753
3 ^1B3u -193.9006192723
1 ^3B3u -194.5050880770
2 ^3B3u -194.0424583467
3 ^3B3u -194.0157095257
1 ^1B2u -194.4906416609
2 ^1B2u -193.9987771754
3 ^1B2u -193.9006192723
1 ^3B2u -194.5050880071
2 ^3B2u -194.0424583422
3 ^3B2u -194.0011106207
1 ^1B1g -194.1703103335
2 ^1B1g -194.1679466477
3 ^1B1g -194.0258754319
1 ^3B1g -194.1888125931
2 ^3B1g -194.1721180380
3 ^3B1g -194.0624190734
1 ^1B1u -194.5085611340
2 ^1B1u -194.4827666038
3 ^1B1u -193.8863164410
1 ^3B1u -194.5389249867
2 ^3B1u -194.5186151257
3 ^3B1u -193.9300346571
1 ^1B2g -194.4930209091
2 ^1B2g -194.3491430297
3 ^1B2g -193.9224652135
1 ^3B2g -194.5123519516
2 ^3B2g -194.3535485034
3 ^3B2g -193.9676958833
1 ^1B3g -194.4930209101
2 ^1B3g -194.3491430304
3 ^1B3g -193.9224652146
1 ^3B3g -194.5123519526
2 ^3B3g -194.3535485036
3 ^3B3g -193.9676958770
1 ^1Au -194.5085611616
2 ^1Au -194.5029698469
3 ^1Au -193.9357243626
1 ^3Au -194.5186151257
2 ^3Au -194.5013788015
3 ^3Au -193.9655713525
Total SCF energy: -194.1846081588
Total RSTAR energy: -194.7190816137
Total CC3 energy: -194.7318578394
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4819920 | 13.11567 | 105785.011 | 2.76 |
| ^1Ag | 2 | 0.4906055 | 13.35005 | 107675.461 | 0.02 |
| ^1Ag | 3 | 0.5278480 | 14.36348 | 115849.252 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4914965 | 13.37430 | 107871.010 | 66.16 |
| ^3Ag | 2 | 0.5053288 | 13.75070 | 110906.860 | 32.61 |
| ^3Ag | 3 | 0.5201390 | 14.15370 | 114157.321 | 88.22 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2277154 | 6.19645 | 49977.743 | 94.40 |
| ^1B3u | 2 | 0.4856117 | 13.21417 | 106579.438 | 0.15 |
| ^1B3u | 3 | 0.6031693 | 16.41307 | 132380.366 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2147196 | 5.84282 | 47125.496 | 98.38 |
| ^3B3u | 2 | 0.4626763 | 12.59006 | 101545.700 | 0.10 |
| ^3B3u | 3 | 0.4922703 | 13.39536 | 108040.836 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2277154 | 6.19645 | 49977.743 | 94.40 |
| ^1B2u | 2 | 0.4856117 | 13.21417 | 106579.438 | 0.15 |
| ^1B2u | 3 | 0.6031693 | 16.41307 | 132380.366 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2147196 | 5.84282 | 47125.495 | 98.38 |
| ^3B2u | 2 | 0.4626765 | 12.59007 | 101545.744 | 0.10 |
| ^3B2u | 3 | 0.4978579 | 13.54740 | 109267.186 | 0.48 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4819905 | 13.11563 | 105784.682 | 1.52 |
| ^1B1g | 2 | 0.5373956 | 14.62328 | 117944.701 | 65.73 |
| ^1B1g | 3 | 0.5458584 | 14.85356 | 119802.067 | 82.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4415185 | 12.01433 | 96902.102 | 1.64 |
| ^3B1g | 2 | 0.5053295 | 13.75071 | 110907.002 | 32.60 |
| ^3B1g | 3 | 0.5204964 | 14.16343 | 114235.751 | 72.75 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2112001 | 5.74705 | 46353.062 | 95.54 |
| ^1B1u | 2 | 0.2360310 | 6.42273 | 51802.826 | 94.99 |
| ^1B1u | 3 | 0.5699595 | 15.50939 | 125091.651 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1827924 | 4.97403 | 40118.289 | 98.92 |
| ^3B1u | 2 | 0.2023574 | 5.50642 | 44412.310 | 98.80 |
| ^3B1u | 3 | 0.5308719 | 14.44576 | 116512.914 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2252992 | 6.13070 | 49447.461 | 95.35 |
| ^1B2g | 2 | 0.3680573 | 10.01535 | 80779.231 | 94.29 |
| ^1B2g | 3 | 0.5287197 | 14.38720 | 116040.568 | 0.98 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2074523 | 5.64506 | 45530.522 | 98.76 |
| ^3B2g | 2 | 0.3642438 | 9.91158 | 79942.279 | 98.01 |
| ^3B2g | 3 | 0.5157256 | 14.03361 | 113188.682 | 1.76 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2252992 | 6.13070 | 49447.461 | 95.35 |
| ^1B3g | 2 | 0.3680573 | 10.01535 | 80779.231 | 94.29 |
| ^1B3g | 3 | 0.5287197 | 14.38720 | 116040.568 | 0.98 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2074523 | 5.64506 | 45530.522 | 98.76 |
| ^3B3g | 2 | 0.3642438 | 9.91158 | 79942.280 | 98.01 |
| ^3B3g | 3 | 0.5157256 | 14.03361 | 113188.685 | 1.77 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2112019 | 5.74710 | 46353.463 | 95.54 |
| ^1Au | 2 | 0.2170732 | 5.90686 | 47642.064 | 95.83 |
| ^1Au | 3 | 0.5195685 | 14.13818 | 114032.109 | 0.23 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2023636 | 5.50659 | 44413.679 | 98.80 |
| ^3Au | 2 | 0.2186350 | 5.94936 | 47984.840 | 98.65 |
| ^3Au | 3 | 0.5035478 | 13.70223 | 110515.968 | 0.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.2498658592
2 ^1Ag -194.2412523372
3 ^1Ag -194.2040098039
1 ^3Ag -194.2403613505
2 ^3Ag -194.2265289988
3 ^3Ag -194.2117188082
1 ^1B3u -194.5041424846
2 ^1B3u -194.2462461836
3 ^1B3u -194.1286885061
1 ^3B3u -194.5171382772
2 ^3B3u -194.2691815830
3 ^3B3u -194.2395875666
1 ^1B2u -194.5041424846
2 ^1B2u -194.2462461836
3 ^1B2u -194.1286885061
1 ^3B2u -194.5171382853
2 ^3B2u -194.2691813820
3 ^3B2u -194.2339999011
1 ^1B1g -194.2498673581
2 ^1B1g -194.1944622357
3 ^1B1g -194.1859994522
1 ^3B1g -194.2903393709
2 ^3B1g -194.2265283536
3 ^3B1g -194.2113614548
1 ^1B1u -194.5206577484
2 ^1B1u -194.4958267965
3 ^1B1u -194.1618983351
1 ^3B1u -194.5490654621
2 ^3B1u -194.5295004659
3 ^3B1u -194.2009859359
1 ^1B2g -194.5065586282
2 ^1B2g -194.3638005783
3 ^1B2g -194.2031381021
1 ^3B2g -194.5244055159
2 ^3B2g -194.3676140097
3 ^3B2g -194.2161322542
1 ^1B3g -194.5065586282
2 ^1B3g -194.3638005783
3 ^1B3g -194.2031381021
1 ^3B3g -194.5244055162
2 ^3B3g -194.3676140053
3 ^3B3g -194.2161322388
1 ^1Au -194.5206559195
2 ^1Au -194.5147846236
3 ^1Au -194.2122893174
1 ^3Au -194.5294942242
2 ^3Au -194.5132228179
3 ^3Au -194.2283100351
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 162364.491 40720.345
Date and time (Linux) : Thu Jan 23 07:22:51 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 45 hours 6 minutes 8 seconds
Total wall time used in DALTON: 11 hours 18 minutes 41 seconds
Date and time (Linux) : Thu Jan 23 07:22:51 2020
Host name : nazare089.cluster
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