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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 20:04:36 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 1.000
*******************************************************************
*********** 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 0.50000000 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 0.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
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: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.660047 0.000000 1.000000 0.000000
IC 2.660047 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 189988.73 MHz ( 6.337342 cm-1)
@ Nuclear repulsion energy : 81.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.63 seconds
Total CPU time used in HERMIT: 2.83 seconds
Total wall time used in HERMIT: 0.72 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
-26.837574 -2.327337 -0.439606
Huckel EHT eigenvalues for symmetry : 2
-1.061929
Huckel EHT eigenvalues for symmetry : 3
-1.061929
Huckel EHT eigenvalues for symmetry : 5
-26.486890 -1.188662 -0.090331
Huckel EHT eigenvalues for symmetry : 6
-0.398071
Huckel EHT eigenvalues for symmetry : 7
-0.398071
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:04:36 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 -189.493984745 1.12D+01 -1.89D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.886136
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -191.923944480 3.07D+00 -2.43D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.868847
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -192.199456137 1.43D+00 -2.76D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.903363
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -192.250222850 1.79D-01 -5.08D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891797
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -192.252882039 4.96D-02 -2.66D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892726
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -192.253009197 4.86D-03 -1.27D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892418
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -192.253010524 1.05D-03 -1.33D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892445
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -192.253010554 4.80D-05 -2.99D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892437
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -192.253010554 3.92D-06 -7.27D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892437
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -192.253010554 3.51D-07 -5.68D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -192.253010554479 3.51D-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 -26.94623396 -3.34900124 -1.42356683 0.42129437 0.57361615
1.20649880 1.62074372 1.90558279 2.70021016 4.04905833
4.12377653 4.92686462 5.20754388 5.83403717 8.23281674
10.75030282 10.76534105 12.77602227 12.80753670 14.56194466
15.18771860 15.84378267 15.90375582
2 B3u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723
4.45182248 4.69092783 6.68249766 11.61453408 11.97370052
13.58074621 14.28926012 14.44430628 21.10873060 31.16911715
35.68746029
3 B2u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723
4.45182248 4.69092783 6.68249766 11.61453408 11.97370052
13.58074621 14.28926012 14.44430628 21.10873060 31.16911715
35.68746029
4 B1g 1.20649880 4.12377653 5.20754388 10.76534105 12.80753670
14.56194466 15.84378267 30.40637875
5 B1u -26.76395863 -1.28406520 0.37093206 1.02258044 1.55362452
1.89599479 2.33755198 3.34977288 4.22141613 4.64437197
5.70333269 6.26936470 7.10294507 7.38438543 10.50905141
12.43523462 12.66850677 12.80717382 13.27033214 15.50386063
17.75085954 21.74828443
6 B2g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885
5.10081541 5.94376753 9.42510057 13.69108493 13.74557449
15.16963703 17.29799376 17.86893514 26.78513987 32.65567256
42.09423565
7 B3g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885
5.10081541 5.94376753 9.42510057 13.69108493 13.74557449
15.16963703 17.29799376 17.86893514 26.78513987 32.65567256
42.09423565
8 Au 1.89599479 4.64437197 7.38438543 12.66850677 12.80717382
15.50386063 23.19867966 31.38910243
E(LUMO) : 0.37093206 au (symmetry 5)
- E(HOMO) : -0.11230941 au (symmetry 7)
------------------------------------------
gap : 0.48324147 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.694 0.362
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -192.253010554479
@ Nuclear repulsion: 81.000000000000
@ Electronic energy: -273.253010554479
@ Final gradient norm: 0.000000351271
Date and time (Linux) : Wed Jan 22 20:04:37 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 0.7061 -0.0204 -0.0007 0.0751 0.0263 0.0000 -0.0652
2 F :s 0.0236 0.8610 0.1956 0.0822 -0.0196 0.0000 -0.5009
3 F :s 0.0039 -0.0467 0.0306 -0.6512 -0.8241 -0.0000 2.0915
4 F :s -0.0050 -0.2888 0.1715 0.2601 -0.3592 -0.0000 0.7632
5 F :s -0.0064 -0.2149 0.1124 2.6162 0.9815 -0.0000 -1.6034
6 F :pz -0.0492 -0.7252 0.8554 -0.2340 0.1084 0.0000 0.2465
7 F :pz 0.0165 0.0486 -0.0431 0.1569 -0.0838 -0.0000 0.1545
8 F :pz 0.0247 0.3122 -0.1823 -0.5742 -0.3831 -0.0000 1.1653
9 F :pz 0.0119 0.1695 -0.1597 0.6165 -2.4388 -0.0000 2.3063
10 F :dxx -0.0020 -0.0045 0.0072 -0.0285 -0.0145 0.0121 0.0437
11 F :dyy -0.0020 -0.0045 0.0072 -0.0285 -0.0145 -0.0121 0.0437
12 F :dzz 0.0045 0.0163 -0.0167 -0.0226 -0.0002 0.0000 -0.0339
13 F :dxx -0.0000 -0.0095 0.0093 -0.0502 -0.0367 0.0133 0.1145
14 F :dyy -0.0000 -0.0095 0.0093 -0.0502 -0.0367 -0.0133 0.1145
15 F :dzz -0.0169 0.0043 0.0063 -0.0701 -0.0898 -0.0000 0.1590
16 F :dxx -0.0004 -0.0035 0.0049 -0.4451 -0.3723 0.2702 0.8998
17 F :dyy -0.0004 -0.0035 0.0049 -0.4451 -0.3723 -0.2702 0.8998
18 F :dzz -0.0008 0.0011 -0.0219 -0.6298 0.1891 0.0000 -1.0547
22 F :fxxz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 -0.0050 0.0027
23 F :fyyz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 0.0050 0.0027
24 F :fzzz 0.0002 -0.0105 0.0039 0.1026 -0.0920 -0.0000 0.2437
25 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 -0.0035 0.0205
26 F :g500 -0.0004 0.0003 0.0004 -0.0175 -0.0170 0.0000 0.0409
27 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 0.0004 0.0037
28 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 0.0035 0.0205
29 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 -0.0004 0.0037
30 F :g500 0.0014 0.0020 -0.0030 -0.0089 0.0074 0.0000 -0.0239
Orbital 8 9 10 11 12 13
1 F :s -0.1989 -0.0263 -0.0916 -0.0000 0.3421 -0.0000
2 F :s -1.1340 -0.0493 -0.0309 -0.0000 0.7331 -0.0000
3 F :s 1.5299 1.6848 4.6146 0.0000 -3.8528 -0.0000
4 F :s -3.6832 10.0846 -7.4297 -0.0000 7.9159 0.0000
5 F :s -2.8692 -0.7696 -1.4716 -0.0000 2.4023 0.0000
6 F :pz -0.4354 -0.1882 -0.4776 -0.0000 -0.3886 0.0000
7 F :pz -0.0236 -4.6457 3.0474 0.0000 0.4224 0.0000
8 F :pz -0.6098 24.5940 -9.9761 -0.0000 -1.7137 -0.0000
9 F :pz -0.4329 1.2247 1.4893 0.0000 0.3629 -0.0000
10 F :dxx 0.0621 0.0007 0.0700 0.0423 -0.1465 0.0467
11 F :dyy 0.0621 0.0007 0.0700 -0.0423 -0.1465 -0.0467
12 F :dzz 0.0672 0.0548 -0.0341 -0.0000 -0.1271 0.0000
13 F :dxx 0.1277 -0.0237 0.2798 0.0855 -0.3368 0.0413
14 F :dyy 0.1277 -0.0237 0.2798 -0.0855 -0.3368 -0.0413
15 F :dzz 0.2238 -0.6899 0.9341 0.0000 -0.5178 0.0000
16 F :dxx 0.9015 0.8007 0.8836 -0.2068 -1.1331 -0.0894
17 F :dyy 0.9015 0.8007 0.8836 0.2068 -1.1331 0.0894
18 F :dzz 1.9729 -5.2742 0.9772 -0.0000 -1.6348 0.0000
19 F :fxxz -0.0081 -0.0365 0.0403 0.0035 0.0360 -0.0357
20 F :fyyz -0.0081 -0.0365 0.0403 -0.0035 0.0360 0.0357
21 F :fzzz -0.0198 0.0357 -0.0172 -0.0000 0.0506 -0.0000
22 F :fxxz -0.0638 -1.8266 1.1034 -0.1454 0.3486 0.3899
23 F :fyyz -0.0638 -1.8266 1.1034 0.1454 0.3486 -0.3899
24 F :fzzz -0.1732 -1.2915 1.3857 0.0000 0.5551 0.0000
25 F :g500 0.0222 0.0001 0.0491 0.0243 -0.0501 0.0338
26 F :g500 0.0443 0.0001 0.0983 0.0000 -0.1002 -0.0000
27 F :g500 0.0412 0.0345 -0.0091 0.0199 -0.0916 0.0158
28 F :g500 0.0222 0.0001 0.0491 -0.0243 -0.0501 -0.0338
29 F :g500 0.0412 0.0345 -0.0091 -0.0199 -0.0916 -0.0158
30 F :g500 0.0288 -0.0156 -0.0415 -0.0000 -0.0570 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161
2 F :px -0.0143 0.2902 -1.0433 -0.8677 -0.0000 0.0034 1.6972
3 F :px -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423
4 F :px -0.1824 0.8603 -0.6635 -0.0493 -0.0000 0.4345 0.4619
5 F :dxz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291
6 F :dxz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875
7 F :dxz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210
8 F :fxxx -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543
9 F :fxyy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543
10 F :fxzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461
11 F :fxxx 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441
12 F :fxyy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441
13 F :fxzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891
14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022
15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022
16 F :g500 -0.0035 0.0029 0.0054 -0.0480 -0.0000 -0.0835 0.0990
Orbital 8 9 10 11
1 F :px 0.2179 -0.0000 -2.2236 0.2059
2 F :px 1.7871 0.0000 2.4543 -1.4593
3 F :px 0.1215 0.0000 3.9798 0.2581
4 F :px -0.1233 -0.0000 0.3067 -0.0482
5 F :dxz 0.2392 0.0000 0.1719 -0.2775
6 F :dxz -0.7498 -0.0000 -0.4241 3.7346
7 F :dxz 1.1827 0.0000 0.8013 -0.7504
8 F :fxxx -0.0165 0.0364 -0.0537 0.0272
9 F :fxyy -0.0165 -0.1093 -0.0537 0.0272
10 F :fxzz -0.0336 -0.0000 -0.1400 -0.1441
11 F :fxxx 0.2216 -0.0372 -0.3387 -0.2151
12 F :fxyy 0.2216 0.1117 -0.3387 -0.2151
13 F :fxzz -1.3331 -0.0000 -1.2266 0.8478
14 F :g500 0.1203 -0.1145 -0.0986 -0.4006
15 F :g500 0.1203 0.3436 -0.0986 -0.4006
16 F :g500 0.2581 0.0000 0.3825 -0.7086
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161
2 F :py -0.0143 0.2902 -1.0433 -0.8677 0.0000 0.0034 1.6972
3 F :py -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423
4 F :py -0.1824 0.8603 -0.6635 -0.0493 0.0000 0.4345 0.4619
5 F :dyz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291
6 F :dyz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875
7 F :dyz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210
8 F :fxxy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543
9 F :fyyy -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543
10 F :fyzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461
11 F :fxxy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441
12 F :fyyy 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441
13 F :fyzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891
14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022
15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022
16 F :g500 -0.0035 0.0029 0.0054 -0.0480 0.0000 -0.0835 0.0990
Orbital 8 9 10 11
1 F :py 0.2179 -0.0000 -2.2236 0.2059
2 F :py 1.7871 0.0000 2.4543 -1.4593
3 F :py 0.1215 0.0000 3.9798 0.2581
4 F :py -0.1233 0.0000 0.3067 -0.0482
5 F :dyz 0.2392 0.0000 0.1719 -0.2775
6 F :dyz -0.7498 -0.0000 -0.4241 3.7346
7 F :dyz 1.1827 0.0000 0.8013 -0.7504
8 F :fxxy -0.0165 -0.1093 -0.0537 0.0272
9 F :fyyy -0.0165 0.0364 -0.0537 0.0272
10 F :fyzz -0.0336 -0.0000 -0.1400 -0.1441
11 F :fxxy 0.2216 0.1117 -0.3387 -0.2151
12 F :fyyy 0.2216 -0.0372 -0.3387 -0.2151
13 F :fyzz -1.3331 -0.0000 -1.2266 0.8478
14 F :g500 0.1203 0.3436 -0.0986 -0.4006
15 F :g500 0.1203 -0.1145 -0.0986 -0.4006
16 F :g500 0.2581 0.0000 0.3825 -0.7086
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0242 0.0846 0.0934 0.0000 0.0124 -0.0001 -0.2877
2 F :dxy 0.0266 0.1711 0.0825 0.0000 1.5328 0.6456 4.3828
3 F :dxy 0.5404 -0.4136 -0.1789 0.0000 0.1553 0.0793 -0.0785
4 F :fxyz -0.0066 0.0071 -0.0713 -0.0000 -0.3786 0.6535 0.0325
5 F :fxyz -0.0100 -0.2909 0.7798 0.0000 0.0945 -0.5738 0.1943
6 F :g500 -0.0071 0.0486 0.0675 -0.1787 -0.2580 -0.1934 -0.4048
7 F :g500 -0.0071 0.0486 0.0675 0.1787 -0.2580 -0.1934 -0.4048
8 F :g500 0.0008 0.0398 0.0315 -0.0000 -0.0299 0.3038 -1.0031
Orbital 8
1 F :dxy -3.7719
2 F :dxy 15.2994
3 F :dxy -0.4346
6 F :g500 -1.6326
7 F :g500 -1.6326
8 F :g500 -1.6362
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7112 -0.0006 -0.0416 -0.0255 -0.0846 0.0000 -0.0485
2 F :s 0.0105 0.6048 -0.3302 0.0970 -0.0738 0.0000 -0.3835
3 F :s -0.0019 -0.0060 0.2311 2.8028 -1.9613 0.0000 3.9641
4 F :s 0.0225 -0.2162 1.0055 77.5128 -77.8038 0.0000 116.7697
5 F :s -0.0035 0.2843 -23.2972 -63.2460 4.1562 -0.0000 -65.5854
6 F :pz -0.0369 0.4279 -0.1302 0.1847 0.0801 -0.0000 -0.3736
7 F :pz 0.0261 -0.0099 1.1499 5.4327 -1.6450 0.0000 10.9787
8 F :pz -0.0022 0.0622 -1.5684 -51.0266 47.2028 -0.0000 -86.2512
9 F :pz 0.0089 -0.0935 4.9654 9.0089 0.8794 0.0000 8.1164
10 F :dxx -0.0013 0.0030 0.0117 -0.0086 0.0534 0.0104 -0.0177
11 F :dyy -0.0013 0.0030 0.0117 -0.0086 0.0534 -0.0104 -0.0177
12 F :dzz 0.0011 -0.0017 0.0252 0.0725 -0.0015 0.0000 0.1233
13 F :dxx -0.0012 0.0044 0.1309 0.4426 0.0080 0.1231 0.8959
14 F :dyy -0.0012 0.0044 0.1309 0.4426 0.0080 -0.1231 0.8959
15 F :dzz -0.0067 0.0018 -0.3616 -0.3229 -0.8488 -0.0000 -1.2022
16 F :dxx 0.0009 -0.0013 1.1089 6.6949 -3.1301 1.0120 10.9159
17 F :dyy 0.0009 -0.0013 1.1089 6.6949 -3.1301 -1.0120 10.9159
18 F :dzz 0.0023 -0.0382 0.9027 11.3055 -8.8435 0.0000 17.3015
19 F :fxxz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 -0.0148 -0.0799
20 F :fyyz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 0.0148 -0.0799
21 F :fzzz -0.0008 0.0001 0.0205 0.0783 -0.0117 0.0000 0.1642
22 F :fxxz 0.0014 -0.0028 0.2386 2.5436 -1.7578 -0.2789 4.6221
23 F :fyyz 0.0014 -0.0028 0.2386 2.5436 -1.7578 0.2789 4.6221
24 F :fzzz 0.0011 -0.0003 0.2699 2.3543 -1.4563 0.0000 4.4169
25 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 -0.0016 -0.0516
26 F :g500 -0.0002 0.0010 0.0011 -0.0520 0.0579 -0.0000 -0.1032
27 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 0.0343 0.2930
28 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 0.0016 -0.0516
29 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 -0.0343 0.2930
30 F :g500 0.0004 -0.0009 0.0342 0.1354 -0.0277 0.0000 0.2666
Orbital 8 9 10 11 12
1 F :s 0.2107 -0.0153 0.0000 0.1725 0.2733
2 F :s 1.2535 -0.1714 0.0000 0.6621 0.3642
3 F :s 0.8486 -4.2494 0.0000 -17.3309 -4.0396
4 F :s 99.5690-160.6797 0.0000 50.3075 53.5033
5 F :s 7.8923 53.8618 0.0000 -2.4841 26.3904
6 F :pz -0.0586 -0.7491 0.0000 -0.5125 0.5659
7 F :pz 1.0379 -19.9634 0.0000 12.7506 -7.1187
8 F :pz -59.1085 135.3911 -0.0000 -29.7364 -11.5194
9 F :pz -2.2033 -5.4918 -0.0000 0.3229 -3.8651
10 F :dxx -0.0785 0.0765 0.0001 -0.1010 -0.1634
11 F :dyy -0.0785 0.0765 -0.0001 -0.1010 -0.1634
12 F :dzz -0.0654 -0.2147 -0.0000 0.0233 -0.1359
13 F :dxx -0.1770 -1.4402 -0.2263 0.4783 -1.2100
14 F :dyy -0.1770 -1.4402 0.2263 0.4783 -1.2100
15 F :dzz 1.2163 2.6202 0.0000 -6.5706 2.5122
16 F :dxx 2.2652 -13.9298 -1.0941 1.7122 -3.3981
17 F :dyy 2.2652 -13.9298 1.0941 1.7122 -3.3981
18 F :dzz 8.8697 -23.5247 0.0000 3.1397 -0.5601
19 F :fxxz 0.0303 0.1534 0.0501 -0.2102 0.1048
20 F :fyyz 0.0303 0.1534 -0.0501 -0.2102 0.1048
21 F :fzzz -0.0059 -0.2945 -0.0000 0.2208 -0.1506
22 F :fxxz 1.9096 -7.8627 0.9412 0.2548 -1.1980
23 F :fyyz 1.9096 -7.8627 -0.9412 0.2548 -1.1980
24 F :fzzz 1.5639 -7.7069 0.0000 2.1658 -1.3794
25 F :g500 -0.0435 0.1044 -0.0011 -0.0964 -0.0413
26 F :g500 -0.0870 0.2088 -0.0000 -0.1927 -0.0827
27 F :g500 -0.0411 -0.5019 -0.1042 0.3246 -0.2897
28 F :g500 -0.0435 0.1044 0.0011 -0.0964 -0.0413
29 F :g500 -0.0411 -0.5019 0.1042 0.3246 -0.2897
30 F :g500 -0.0095 -0.4583 -0.0000 0.2537 -0.2161
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851
2 F :px 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078
3 F :px 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200
4 F :px 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842
5 F :dxz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014
6 F :dxz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629
7 F :dxz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106
8 F :fxxx 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766
9 F :fxyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766
10 F :fxzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209
11 F :fxxx 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382
12 F :fxyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382
13 F :fxzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328
14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195
15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195
16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 0.0000 0.0471
Orbital 8 9 10 11
1 F :px -1.1614 1.1564 0.0000 -3.3643
2 F :px -4.4345 -4.0761 0.0000 -0.6446
3 F :px 1.1537 -12.0403 -0.0000 5.5737
4 F :px -0.9527 -0.6946 -0.0000 0.6879
5 F :dxz 0.2678 -0.4550 -0.0000 -0.0618
6 F :dxz 2.8877 8.5983 0.0000 1.0358
7 F :dxz 2.3396 3.0841 0.0000 -0.4051
8 F :fxxx -0.0400 0.0445 0.0587 0.1023
9 F :fxyy -0.0400 0.0445 -0.1761 0.1023
10 F :fxzz -0.2043 -0.5586 -0.0000 -0.4626
11 F :fxxx -0.8543 0.6986 -0.1818 -0.4911
12 F :fxyy -0.8543 0.6986 0.5455 -0.4911
13 F :fxzz -2.0477 -0.6655 0.0000 -0.5875
14 F :g500 0.1070 -0.8459 0.2135 -0.1022
15 F :g500 0.1070 -0.8459 -0.6406 -0.1022
16 F :g500 0.2086 -0.1164 -0.0000 0.2195
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851
2 F :py 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078
3 F :py 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200
4 F :py 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842
5 F :dyz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014
6 F :dyz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629
7 F :dyz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106
8 F :fxxy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766
9 F :fyyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766
10 F :fyzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209
11 F :fxxy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382
12 F :fyyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382
13 F :fyzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328
14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195
15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195
16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 -0.0000 0.0471
Orbital 8 9 10 11
1 F :py -1.1614 1.1564 0.0000 -3.3643
2 F :py -4.4345 -4.0761 0.0000 -0.6446
3 F :py 1.1537 -12.0403 -0.0000 5.5737
4 F :py -0.9527 -0.6946 0.0000 0.6879
5 F :dyz 0.2678 -0.4550 -0.0000 -0.0618
6 F :dyz 2.8877 8.5983 0.0000 1.0358
7 F :dyz 2.3396 3.0841 0.0000 -0.4051
8 F :fxxy -0.0400 0.0445 -0.1761 0.1023
9 F :fyyy -0.0400 0.0445 0.0587 0.1023
10 F :fyzz -0.2043 -0.5586 -0.0000 -0.4626
11 F :fxxy -0.8543 0.6986 0.5455 -0.4911
12 F :fyyy -0.8543 0.6986 -0.1818 -0.4911
13 F :fyzz -2.0477 -0.6655 0.0000 -0.5875
14 F :g500 0.1070 -0.8459 -0.6406 -0.1022
15 F :g500 0.1070 -0.8459 0.2135 -0.1022
16 F :g500 0.2086 -0.1164 -0.0000 0.2195
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0208 0.0001 0.3026 -0.0396 -0.0000 -0.3375 -0.0511
2 F :dxy 0.2462 -0.4526 0.5307 3.0924 0.0000 3.6689 -3.2471
3 F :dxy 2.0241 -2.1882 1.2728 1.2215 0.0000 -0.6438 -0.6928
4 F :fxyz -0.0296 0.1002 -0.0818 -0.2768 -0.0000 0.1158 1.9367
5 F :fxyz -0.5579 1.8823 -2.0405 -1.7827 0.0000 1.1379 1.4196
6 F :g500 -0.0032 -0.0022 0.1835 -0.2200 -0.2448 -0.5821 0.1637
7 F :g500 -0.0032 -0.0022 0.1835 -0.2200 0.2448 -0.5821 0.1637
8 F :g500 0.0685 -0.2084 0.3214 0.6892 -0.0000 -0.8456 -0.7863
Orbital 8
1 F :dxy -3.8208
2 F :dxy 15.9416
3 F :dxy -0.3425
4 F :fxyz -0.2484
5 F :fxyz -0.2968
6 F :g500 -1.6620
7 F :g500 -1.6620
8 F :g500 -1.5065
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 20:04:37 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 -26.9462
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.7640
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 : -192.7959162914927163
Iter. 1: Coupled cluster CC2 energy : -192.7958926759119436
Iter. 2: Coupled cluster CC2 energy : -192.7975121873693638
Iter. 3: Coupled cluster CC2 energy : -192.7976859569570536
Iter. 4: Coupled cluster CC2 energy : -192.7976535567796930
Iter. 5: Coupled cluster CC2 energy : -192.7976511010922991
Iter. 6: Coupled cluster CC2 energy : -192.7976516326139631
Iter. 7: Coupled cluster CC2 energy : -192.7976517452752603
Iter. 8: Coupled cluster CC2 energy : -192.7976517366480209
CC2 energy converged to within 0.10D-07 is -192.797651736648
Final 2-norm of the CC vector function: 9.62426308D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.2530105545
Total MP2 energy: -192.7959162915
Total CC2 energy: -192.7976517366
+--------------------------------------------+
! 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 0.5254120954 14.2971903977
2 0.6692223640 18.2104668674
3 0.9670084602 26.3136387443
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.272239641203583
@@ 1 2 -192.128429372694256
@@ 1 3 -191.830643276467015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9189 %
Double Excitation Contribution : 2.0811 %
||T1||/||T2|| : 6.8595
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 | | -0.698454 |
| 7 7 | 1 1 | 128 | | 0.698455 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053700 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053701 |
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.036805 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.036806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6872 %
Double Excitation Contribution : 4.3128 %
||T1||/||T2|| : 4.7103
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 | | 0.683370 |
| 7 7 | 1 1 | 128 | | 0.683373 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.062918 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.104060 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062917 |
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.050438 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.069098 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.050443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7100 %
Double Excitation Contribution : 99.2900 %
||T1||/||T2|| : 0.0846
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 | | -0.049305 |
| 6 6 | 1 1 | 113 | | 0.046550 |
| 7 7 | 1 1 | 128 | | 0.046558 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.703014 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.703162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.016852
Printed all double excitations greater than 0.199289
--------------------------
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 0.4774914864 12.9932042926
2 0.5015392026 13.6475759389
3 1.0072901367 27.4097589194
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.320160250279713
@@ 1 2 -192.296112534025440
@@ 1 3 -191.790361599994725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4707 %
Double Excitation Contribution (+/-): 0.3016 % / 0.2277 %
||T1||/||T2|| : 13.7090
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 | | 0.701035 |
| 7 7 | 1 1 | 128 | | 0.701035 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037639 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.017650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3511 %
Double Excitation Contribution (+/-): 0.1501 % / 0.4987 %
||T1||/||T2|| : 12.3740
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 | | 0.702755 |
| 7 7 | 1 1 | 128 | | -0.702755 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.043316 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.024118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5303 %
Double Excitation Contribution (+/-): 99.4680 % / 0.0017 %
||T1||/||T2|| : 0.0730
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 | | 0.048010 |
| 7 7 | 1 1 | 128 | | 0.048010 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.997318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.014565
Printed all double excitations greater than 0.199469
*******************************************************************************
--------------------------
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 0.1661469552 4.5210886338
2 0.7919765713 21.5507787681
3 1.0358881064 28.1879492611
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.631504781429072
@@ 2 2 -192.005675165303984
@@ 2 3 -191.761763630273094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7143 %
Double Excitation Contribution : 4.2857 %
||T1||/||T2|| : 4.7258
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 | | 0.975944 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.101375 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.123738 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.043539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9530 %
Double Excitation Contribution : 6.0470 %
||T1||/||T2|| : 3.9417
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 | | -0.966520 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.111252 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.088401 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.122258 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.072663 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.050791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1946 %
Double Excitation Contribution : 99.8054 %
||T1||/||T2|| : 0.0442
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 | | 0.031122 |
| 8 7 | 1 1 | 109 | | -0.031131 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.499499 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.499492 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.499502 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.499516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.008823
Printed all double excitations greater than 0.199805
*******************************************************************************
--------------------------
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 0.1519221166 4.1340110854
2 0.7698138958 20.9477016891
3 1.0366427132 28.2084831566
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.645729620024298
@@ 2 2 -192.027837840835929
@@ 2 3 -191.761009023476987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7440 %
Double Excitation Contribution (+/-): 0.3749 % / 0.8811 %
||T1||/||T2|| : 8.8668
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 | | 0.988891 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.042113 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.050462 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.050666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5869 %
Double Excitation Contribution (+/-): 0.3957 % / 1.0174 %
||T1||/||T2|| : 8.3526
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 | | 0.987133 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.025386 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.044030 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.035661 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.044126 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.026718 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.032642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7183 %
Double Excitation Contribution (+/-): 51.3626 % / 47.9191 %
||T1||/||T2|| : 0.0851
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 | | 0.038768 |
| 5 6 | 3 1 | 83 | | 0.054025 |
| 5 6 | 4 1 | 84 | | -0.034829 |
| 8 7 | 1 1 | 109 | | -0.035013 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.208689 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.716648 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.595598 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.204601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.016950
Printed all double excitations greater than 0.199280
*******************************************************************************
--------------------------
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 0.1661471967 4.5210952042
2 0.7919764450 21.5507753301
3 1.0358881030 28.1879491704
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.631504539971644
@@ 3 2 -192.005675291648942
@@ 3 3 -191.761763633605057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7144 %
Double Excitation Contribution : 4.2856 %
||T1||/||T2|| : 4.7259
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 | | 0.975944 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.101372 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.123739 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.043540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9530 %
Double Excitation Contribution : 6.0470 %
||T1||/||T2|| : 3.9417
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 | | -0.966520 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.111253 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.088401 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.072663 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.122258 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.050791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1946 %
Double Excitation Contribution : 99.8054 %
||T1||/||T2|| : 0.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 92 | | -0.031121 |
| 8 6 | 1 1 | 81 | | -0.031127 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.499533 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.499511 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.499518 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.499448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.008823
Printed all double excitations greater than 0.199805
*******************************************************************************
--------------------------
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 0.1519219682 4.1340070479
2 0.7698149230 20.9477296402
3 1.0366424549 28.2084761276
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.645729768400969
@@ 3 2 -192.027836813653551
@@ 3 3 -191.761009281785647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7440 %
Double Excitation Contribution (+/-): 0.3749 % / 0.8811 %
||T1||/||T2|| : 8.8668
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 | | 0.988891 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.050464 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.050666 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.042111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5869 %
Double Excitation Contribution (+/-): 0.3957 % / 1.0174 %
||T1||/||T2|| : 8.3527
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 | | 0.987133 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.044028 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.026718 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.044125 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.025389 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.035660 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.032642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7243 %
Double Excitation Contribution (+/-): 51.1592 % / 48.1165 %
||T1||/||T2|| : 0.0854
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 | | 0.038930 |
| 5 7 | 3 1 | 91 | | 0.054542 |
| 5 7 | 4 1 | 92 | | 0.034855 |
| 8 6 | 1 1 | 81 | | -0.034856 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.220732 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.715227 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.600152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.017021
Printed all double excitations greater than 0.199274
*******************************************************************************
--------------------------
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 0.5216327801 14.1943499956
2 0.5254121996 14.2971932307
3 0.9671081034 26.3163501731
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.276018956555021
@@ 4 2 -192.272239537091366
@@ 4 3 -191.830543633289238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6055 %
Double Excitation Contribution : 2.3945 %
||T1||/||T2|| : 6.3845
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 | | -0.697039 |
| 7 6 | 1 1 | 55 | | 0.697039 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048525 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048525 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.048525 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.048525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8832 %
Double Excitation Contribution : 3.1168 %
||T1||/||T2|| : 5.5753
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 | | 0.694751 |
| 7 6 | 1 1 | 55 | | 0.694751 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.041593 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.056639 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.050197 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.056639 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.050197 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.042425 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.042425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1459 %
Double Excitation Contribution : 99.8541 %
||T1||/||T2|| : 0.0382
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 | | 0.026355 |
| 7 6 | 1 1 | 55 | | 0.026355 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.998553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.007639
Printed all double excitations greater than 0.199854
*******************************************************************************
--------------------------
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 0.5015392026 13.6475759389
2 0.5197663412 14.1435616109
3 0.9671093059 26.3163828948
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.296112534025411
@@ 4 2 -192.277885395406713
@@ 4 3 -191.830542430787318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3511 %
Double Excitation Contribution (+/-): 0.1501 % / 0.4987 %
||T1||/||T2|| : 12.3740
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 | | 0.702755 |
| 7 6 | 1 1 | 55 | | 0.702755 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.023265 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.020051 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.023265 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1373 %
Double Excitation Contribution (+/-): 0.1591 % / 0.7037 %
||T1||/||T2|| : 10.7196
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 | | 0.702526 |
| 7 6 | 1 1 | 55 | | -0.702526 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.020740 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.027681 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021180 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027681 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021180 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.021230 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.021230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5845 %
Double Excitation Contribution (+/-): 0.0012 % / 99.4143 %
||T1||/||T2|| : 0.0767
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 | | -0.052713 |
| 7 6 | 1 1 | 55 | | 0.052713 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.996495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.015291
Printed all double excitations greater than 0.199415
*******************************************************************************
--------------------------
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 0.1372829442 3.7356589393
2 0.1662093237 4.5227857658
3 1.0168211676 27.6691114653
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.660368792478891
@@ 5 2 -192.631442412973740
@@ 5 3 -191.780830569014910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9043 %
Double Excitation Contribution : 3.0957 %
||T1||/||T2|| : 5.5949
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 | | 0.694756 |
| 3 7 | 1 1 | 129 | | -0.694756 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046276 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.080591 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046275 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.080590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3294 %
Double Excitation Contribution : 3.6706 %
||T1||/||T2|| : 5.1228
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 | | 0.692435 |
| 3 7 | 1 1 | 129 | | 0.692435 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.066194 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.083032 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.066191 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.083033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2622 %
Double Excitation Contribution : 99.7378 %
||T1||/||T2|| : 0.0513
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 | | -0.025133 |
| 2 6 | 1 1 | 114 | | 0.018533 |
| 2 6 | 2 1 | 115 | | 0.012105 |
| 2 6 | 3 1 | 116 | | 0.018624 |
| 3 7 | 1 1 | 129 | | 0.018533 |
| 3 7 | 2 1 | 130 | | 0.012106 |
| 3 7 | 3 1 | 131 | | 0.018621 |
| 5 1 | 1 2 | 29 | | -0.016903 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.706113 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.706134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.010241
Printed all double excitations greater than 0.199738
*******************************************************************************
--------------------------
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 0.1054451500 2.8693084898
2 0.1258847396 3.4254980155
3 1.0166747197 27.6651264144
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.692206586643607
@@ 5 2 -192.671766997045580
@@ 5 3 -191.780977016944007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2077 %
Double Excitation Contribution (+/-): 0.2853 % / 0.5070 %
||T1||/||T2|| : 11.1901
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 | | 0.701148 |
| 3 7 | 1 1 | 129 | | 0.701156 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.027343 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022633 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026549 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022633 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026549 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.027343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1188 %
Double Excitation Contribution (+/-): 0.2366 % / 0.6447 %
||T1||/||T2|| : 10.6056
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 | | -0.702084 |
| 3 7 | 1 1 | 129 | | 0.702085 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.021169 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.032020 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.027081 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.032019 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027080 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3109 %
Double Excitation Contribution (+/-): 0.0017 % / 99.6874 %
||T1||/||T2|| : 0.0558
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 | | 0.047482 |
| 5 1 | 1 2 | 29 | | -0.021645 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.706034 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.705937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.011151
Printed all double excitations greater than 0.199689
*******************************************************************************
--------------------------
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 0.1619461966 4.4067801758
2 0.3164089852 8.6099264647
3 0.8184685811 22.2716630232
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.635705540091436
@@ 6 2 -192.481242751413589
@@ 6 3 -191.979183155579364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6134 %
Double Excitation Contribution : 3.3866 %
||T1||/||T2|| : 5.3412
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 | | 0.971058 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.047967 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.096846 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.076897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4434 %
Double Excitation Contribution : 3.5566 %
||T1||/||T2|| : 5.2074
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 | | 0.969444 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.038798 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.039120 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.100239 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.085660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9698 %
Double Excitation Contribution : 2.0302 %
||T1||/||T2|| : 6.9466
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 | | -0.699492 |
| 4 7 | 1 1 | 109 | | 0.699494 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.031633 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.031645 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.031594 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.031708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.028497
*******************************************************************************
--------------------------
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 0.1426886100 3.8827545881
2 0.3115960478 8.4789597746
3 0.7979377142 21.7129897177
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.654963126683015
@@ 6 2 -192.486055688863161
@@ 6 3 -191.999714022412775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0904 %
Double Excitation Contribution (+/-): 0.2641 % / 0.6455 %
||T1||/||T2|| : 10.4375
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 | | 0.984131 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039138 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.031017 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.038190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8231 %
Double Excitation Contribution (+/-): 0.3605 % / 0.8163 %
||T1||/||T2|| : 9.1636
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 | | 0.982303 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.046764 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.038517 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.043108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4301 %
Double Excitation Contribution (+/-): 0.1773 % / 0.3926 %
||T1||/||T2|| : 13.2091
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 | | -0.702480 |
| 4 7 | 1 1 | 109 | | -0.702480 |
+-----------------------------------------------------------------------------+
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.018710 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.015193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015098
*******************************************************************************
--------------------------
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 0.1619462554 4.4067817771
2 0.3164090434 8.6099280471
3 0.8184688076 22.2716691878
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.635705481247584
@@ 7 2 -192.481242693259787
@@ 7 3 -191.979182929035659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6134 %
Double Excitation Contribution : 3.3866 %
||T1||/||T2|| : 5.3412
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 | | 0.971058 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.047967 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.096846 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.076897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4434 %
Double Excitation Contribution : 3.5566 %
||T1||/||T2|| : 5.2074
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 | | 0.969444 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.039121 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.038798 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.085659 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.100238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9700 %
Double Excitation Contribution : 2.0300 %
||T1||/||T2|| : 6.9471
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 | | -0.699500 |
| 4 6 | 1 1 | 82 | | -0.699488 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.031632 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.031645 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.031605 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.031657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028495
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1426888858 3.8827620928
2 0.3115962515 8.4789653191
3 0.7979390382 21.7130257454
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.654962850892900
@@ 7 2 -192.486055485106704
@@ 7 3 -191.999712698416459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0904 %
Double Excitation Contribution (+/-): 0.2641 % / 0.6455 %
||T1||/||T2|| : 10.4373
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 | | 0.984131 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.031019 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039141 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.038192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8231 %
Double Excitation Contribution (+/-): 0.3605 % / 0.8163 %
||T1||/||T2|| : 9.1635
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 | | 0.982303 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.038517 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.043109 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.046764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4303 %
Double Excitation Contribution (+/-): 0.1772 % / 0.3925 %
||T1||/||T2|| : 13.2108
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 | | 0.702627 |
| 4 6 | 1 1 | 82 | | -0.702333 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.018692 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.015186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015096
*******************************************************************************
--------------------------
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 0.1372828695 3.7356569085
2 0.1426065431 3.8805214353
3 1.0169492163 27.6725958469
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.660368867108133
@@ 8 2 -192.655045193543515
@@ 8 3 -191.780702520344050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9043 %
Double Excitation Contribution : 3.0957 %
||T1||/||T2|| : 5.5949
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 | | 0.694758 |
| 3 6 | 1 1 | 55 | | 0.694755 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.065171 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.061696 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.065171 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.061697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1454 %
Double Excitation Contribution : 2.8546 %
||T1||/||T2|| : 5.8337
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 | | 0.695568 |
| 3 6 | 1 1 | 55 | | -0.695538 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.065468 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.057747 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.065470 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.057750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution : 99.9382 %
||T1||/||T2|| : 0.0249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.014418 |
| 2 7 | 2 1 | 71 | | -0.007310 |
| 2 7 | 3 1 | 72 | | 0.006737 |
| 3 6 | 1 1 | 55 | | 0.014417 |
| 3 6 | 2 1 | 56 | | 0.007316 |
| 3 6 | 3 1 | 57 | | -0.006742 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.706845 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.706878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004973
Printed all double excitations greater than 0.199938
*******************************************************************************
--------------------------
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 0.1258845362 3.4254924799
2 0.1433971839 3.9020358650
3 1.0167038212 27.6659183062
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.671767200473596
@@ 8 2 -192.654254552773494
@@ 8 3 -191.780947915455556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1188 %
Double Excitation Contribution (+/-): 0.2366 % / 0.6446 %
||T1||/||T2|| : 10.6056
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 | | 0.702085 |
| 3 6 | 1 1 | 55 | | 0.702085 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.021168 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030428 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.021168 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.028672 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.030428 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.028672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0053 %
Double Excitation Contribution (+/-): 0.2582 % / 0.7365 %
||T1||/||T2|| : 9.9768
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 | | -0.702234 |
| 3 6 | 1 1 | 55 | | 0.702234 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.021612 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030953 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.021612 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031320 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030953 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.031320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1712 %
Double Excitation Contribution (+/-): 64.6634 % / 35.1654 %
||T1||/||T2|| : 0.0414
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 | | 0.010958 |
| 2 7 | 2 1 | 71 | | 0.009562 |
| 2 7 | 3 1 | 72 | | 0.025318 |
| 3 6 | 1 1 | 55 | | -0.010958 |
| 3 6 | 2 1 | 56 | | -0.009562 |
| 3 6 | 3 1 | 57 | | -0.025318 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.804132 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.419310 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.419310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.008275
Printed all double excitations greater than 0.199829
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 : -192.7976517366480209
Iter. 1: Coupled cluster CCSD energy : -192.7836294608757726
Iter. 2: Coupled cluster CCSD energy : -192.7892533594075815
Iter. 3: Coupled cluster CCSD energy : -192.7903267073755558
Iter. 4: Coupled cluster CCSD energy : -192.7901737780809412
Iter. 5: Coupled cluster CCSD energy : -192.7901590144274735
Iter. 6: Coupled cluster CCSD energy : -192.7901596704294889
Iter. 7: Coupled cluster CCSD energy : -192.7901585639498876
Iter. 8: Coupled cluster CCSD energy : -192.7901584421522614
Iter. 9: Coupled cluster CCSD energy : -192.7901584542237003
Iter. 10: Coupled cluster CCSD energy : -192.7901584354883369
Iter. 11: Coupled cluster CCSD energy : -192.7901584404085042
CCSD energy converged to within 0.10D-07 is -192.790158440409
Final 2-norm of the CC vector function: 2.65814868D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.2530105545
Total RSTAR energy: -192.7976517366
Total CCSD energy: -192.7901584404
+--------------------------------------------+
! 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 0.5072443881 13.8028219330
2 0.5124287062 13.9438944043
3 0.5310010605 14.4492738720
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.282914052306552
@@ 1 2 -192.277729734219065
@@ 1 3 -192.259157379951745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1564 %
Double Excitation Contribution : 38.8436 %
||T1||/||T2|| : 1.2548
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 | | -0.551632 |
| 7 7 | 1 1 | 128 | | 0.551632 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.307817 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.307817 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.217480 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.145998 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.217480 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.145998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.156405
Printed all double excitations greater than 0.124649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4251 %
Double Excitation Contribution : 99.5749 %
||T1||/||T2|| : 0.0653
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 | | -0.045440 |
| 7 7 | 1 1 | 128 | | -0.045440 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.415130 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.415130 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.240100 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.240100 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.637300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.013040
Printed all double excitations greater than 0.199574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.3580 %
Double Excitation Contribution : 49.6420 %
||T1||/||T2|| : 1.0072
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 | | -0.501008 |
| 7 7 | 1 1 | 128 | | 0.501008 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.197818 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.197818 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.359359 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.167813 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.359359 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.167813 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.179890 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.179890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.141927
Printed all double excitations greater than 0.140914
--------------------------
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 0.4709631226 12.8155584776
2 0.4937113501 13.4345692369
3 0.5377380957 14.6325979277
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.319195317816678
@@ 1 2 -192.296447090288922
@@ 1 3 -192.252420344660095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6810 %
Double Excitation Contribution (+/-): 1.1068 % / 0.2122 %
||T1||/||T2|| : 8.6495
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 | | 0.698027 |
| 7 7 | 1 1 | 128 | | 0.698027 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039486 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.090617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3486 %
Double Excitation Contribution (+/-): 0.1153 % / 2.5361 %
||T1||/||T2|| : 6.0593
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 | | 0.695427 |
| 7 7 | 1 1 | 128 | | -0.695427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.045446 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.121572 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.073614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8280 %
Double Excitation Contribution (+/-): 0.0108 % / 97.1612 %
||T1||/||T2|| : 0.1706
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 | | 0.118606 |
| 7 7 | 1 1 | 128 | | -0.118606 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.962271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.033633
Printed all double excitations greater than 0.197152
*******************************************************************************
--------------------------
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 0.1726754335 4.6987375635
2 0.5531788475 15.0527621572
3 0.6525639709 17.7571689350
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.617483006948021
@@ 2 2 -192.236979592871336
@@ 2 3 -192.137594469463266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7751 %
Double Excitation Contribution : 4.2249 %
||T1||/||T2|| : 4.7612
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 | | 0.975799 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.089609 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.123599 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.054606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution : 99.9811 %
||T1||/||T2|| : 0.0137
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 | | 0.005200 |
| 2 1 | 1 2 | 16 | | 0.003912 |
| 5 6 | 1 1 | 81 | | 0.011432 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.337534 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.386000 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.794857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.002749
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0402 %
Double Excitation Contribution : 99.9598 %
||T1||/||T2|| : 0.0200
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 | | 0.014056 |
| 8 7 | 1 1 | 109 | | -0.014056 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.479975 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.479972 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.479973 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.479976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.004008
Printed all double excitations greater than 0.199960
*******************************************************************************
--------------------------
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 0.1570267716 4.2729158140
2 0.5029855583 13.6869332795
3 0.5290639966 14.3965636827
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.633131668781317
@@ 2 2 -192.287172882087532
@@ 2 3 -192.261094443825755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8653 %
Double Excitation Contribution (+/-): 0.2699 % / 0.8648 %
||T1||/||T2|| : 9.3343
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 | | 0.988805 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.034235 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.046784 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.051019 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.022530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0007 %
Double Excitation Contribution (+/-): 43.4549 % / 56.5443 %
||T1||/||T2|| : 0.0027
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 | | -0.001020 |
| 2 1 | 1 1 | 1 | | 0.000629 |
| 5 6 | 2 1 | 82 | | -0.001666 |
| 5 6 | 3 1 | 83 | | 0.000668 |
| 6 5 | 1 1 | 66 | | 0.000758 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.546856 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.626310 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.237790 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.385984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.000538
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution (+/-): 0.0246 % / 99.9735 %
||T1||/||T2|| : 0.0044
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 | | -0.002983 |
| 8 7 | 1 1 | 109 | | 0.002984 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.476419 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.476420 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.476420 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.476419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.000885
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
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 0.1726754336 4.6987375672
2 0.5531788480 15.0527621699
3 0.6525639710 17.7571689358
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.617483006814098
@@ 3 2 -192.236979592401610
@@ 3 3 -192.137594469432401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7751 %
Double Excitation Contribution : 4.2249 %
||T1||/||T2|| : 4.7612
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 | | 0.975799 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.089609 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.123599 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.054606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution : 99.9811 %
||T1||/||T2|| : 0.0137
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 | | 0.005200 |
| 3 1 | 1 2 | 16 | | 0.003912 |
| 5 7 | 1 1 | 89 | | 0.011432 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.386000 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.337534 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.794857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.002749
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0402 %
Double Excitation Contribution : 99.9598 %
||T1||/||T2|| : 0.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 92 | | -0.014056 |
| 8 6 | 1 1 | 81 | | -0.014056 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.479986 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.479954 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.479976 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.479980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.004008
Printed all double excitations greater than 0.199960
*******************************************************************************
--------------------------
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 0.1570269014 4.2729193465
2 0.5029855559 13.6869332136
3 0.5500269433 14.9669944787
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.633131538965984
@@ 3 2 -192.287172884509772
@@ 3 3 -192.240131497154351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8653 %
Double Excitation Contribution (+/-): 0.2699 % / 0.8648 %
||T1||/||T2|| : 9.3343
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 | | 0.988805 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.046784 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.051019 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.034235 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.022530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0007 %
Double Excitation Contribution (+/-): 43.4549 % / 56.5444 %
||T1||/||T2|| : 0.0027
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 | | -0.001021 |
| 3 1 | 1 1 | 1 | | 0.000628 |
| 5 7 | 2 1 | 90 | | -0.001666 |
| 5 7 | 3 1 | 91 | | 0.000673 |
| 7 5 | 1 1 | 66 | | 0.000759 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.237821 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.546822 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.626310 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.386016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.000539
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7604 %
Double Excitation Contribution (+/-): 53.7038 % / 45.5359 %
||T1||/||T2|| : 0.0875
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 | | 0.058320 |
| 5 7 | 2 1 | 90 | | 0.063349 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.528980 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.695305 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.328702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.017440
Printed all double excitations greater than 0.199238
*******************************************************************************
--------------------------
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 0.5072442705 13.8028187329
2 0.5134625662 13.9720271666
3 0.5310010349 14.4492731776
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.282914169908764
@@ 4 2 -192.276695874196832
@@ 4 3 -192.259157405471285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.3761 %
Double Excitation Contribution : 53.6239 %
||T1||/||T2|| : 0.9300
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 | | 0.480370 |
| 7 6 | 1 1 | 55 | | 0.480370 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.378771 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.169428 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.366675 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.366675 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.169428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.136200
Printed all double excitations greater than 0.146457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2767 %
Double Excitation Contribution : 9.7233 %
||T1||/||T2|| : 3.0471
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 | | -0.670165 |
| 7 6 | 1 1 | 55 | | 0.670165 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.137159 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.137159 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.137159 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.137159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.190028
Printed all double excitations greater than 0.062364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7545 %
Double Excitation Contribution : 64.2455 %
||T1||/||T2|| : 0.7460
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 | | 0.422159 |
| 7 6 | 1 1 | 55 | | 0.422159 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.605595 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.318256 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.318256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.119590
Printed all double excitations greater than 0.160307
*******************************************************************************
--------------------------
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 0.4846222813 13.1872430934
2 0.4937117157 13.4345791849
3 0.5148782221 14.0105491227
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.305536159099745
@@ 4 2 -192.296446724708005
@@ 4 3 -192.275280218316141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8198 %
Double Excitation Contribution (+/-): 0.1097 % / 78.0704 %
||T1||/||T2|| : 0.5283
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 | | 0.329033 |
| 7 6 | 1 1 | 55 | | -0.329033 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.577294 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.424383 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.424383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.093423
Printed all double excitations greater than 0.176839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3486 %
Double Excitation Contribution (+/-): 0.1153 % / 2.5361 %
||T1||/||T2|| : 6.0594
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 | | 0.695427 |
| 7 6 | 1 1 | 55 | | 0.695427 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.097593 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.097593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2509 %
Double Excitation Contribution (+/-): 0.1225 % / 4.6266 %
||T1||/||T2|| : 4.4785
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 | | 0.688507 |
| 7 6 | 1 1 | 55 | | -0.688507 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.170685 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.056915 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.056915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043585
*******************************************************************************
--------------------------
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 0.1382165202 3.7610628342
2 0.1692906777 4.6066336738
3 0.6809838520 18.5305132371
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.651941920248987
@@ 5 2 -192.620867762717808
@@ 5 3 -192.109174588425759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5538 %
Double Excitation Contribution : 3.4462 %
||T1||/||T2|| : 5.2931
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 | | 0.693378 |
| 3 7 | 1 1 | 129 | | -0.693377 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042218 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.090832 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.042218 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.090832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2512 %
Double Excitation Contribution : 3.7488 %
||T1||/||T2|| : 5.0671
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 | | 0.691980 |
| 3 7 | 1 1 | 129 | | 0.691980 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.061148 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.088006 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.061148 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.088006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196215
Printed all double excitations greater than 0.038724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0463 %
Double Excitation Contribution : 99.9537 %
||T1||/||T2|| : 0.0215
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 | | -0.015096 |
| 2 6 | 1 1 | 114 | | 0.008862 |
| 3 7 | 1 1 | 129 | | 0.008864 |
| 5 1 | 1 2 | 29 | | -0.005703 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.598704 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.312083 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.598816 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.312142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.004305
Printed all double excitations greater than 0.199954
*******************************************************************************
--------------------------
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 0.1053096521 2.8656214033
2 0.1267752956 3.4497312777
3 0.6301573306 17.1474532352
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.684848788345874
@@ 5 2 -192.663383144781022
@@ 5 3 -192.160001109826226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2354 %
Double Excitation Contribution (+/-): 0.2445 % / 0.5200 %
||T1||/||T2|| : 11.3925
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 | | 0.701023 |
| 3 7 | 1 1 | 129 | | 0.701022 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.026500 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021634 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.029162 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021634 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.029162 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.026500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1437 %
Double Excitation Contribution (+/-): 0.1642 % / 0.6921 %
||T1||/||T2|| : 10.7600
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 | | -0.702012 |
| 3 7 | 1 1 | 129 | | 0.702010 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.033644 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.029266 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.033644 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.029266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0590 %
Double Excitation Contribution (+/-): 0.0290 % / 99.9120 %
||T1||/||T2|| : 0.0243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | 0.015945 |
| 1 5 | 2 1 | 88 | | 0.006203 |
| 2 6 | 1 1 | 114 | | -0.010084 |
| 3 7 | 1 1 | 129 | | -0.010080 |
| 5 1 | 1 2 | 29 | | -0.006438 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.680274 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.680074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.004857
Printed all double excitations greater than 0.199941
*******************************************************************************
--------------------------
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 0.1634428064 4.4475050011
2 0.3194496844 8.6926680976
3 0.6061213254 16.4934002625
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.626715634014346
@@ 6 2 -192.470708756020628
@@ 6 3 -192.184037115038194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3062 %
Double Excitation Contribution : 3.6938 %
||T1||/||T2|| : 5.1061
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 | | 0.968407 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.062694 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | 0.039442 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.100898 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.070396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2130 %
Double Excitation Contribution : 3.7870 %
||T1||/||T2|| : 5.0405
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 | | 0.967295 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.052467 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.053104 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.106622 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.078823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2388 %
Double Excitation Contribution : 99.7612 %
||T1||/||T2|| : 0.0489
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 | | 0.047266 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.687537 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.647416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.009773
Printed all double excitations greater than 0.199761
*******************************************************************************
--------------------------
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 0.1432328893 3.8975651811
2 0.3139441766 8.5428556094
3 0.5824688397 15.8497833871
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.646925551150986
@@ 6 2 -192.476214263828780
@@ 6 3 -192.207689600719476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0957 %
Double Excitation Contribution (+/-): 0.2021 % / 0.7022 %
||T1||/||T2|| : 10.4679
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 | | 0.983396 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.043488 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026610 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.036999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7945 %
Double Excitation Contribution (+/-): 0.3069 % / 0.8986 %
||T1||/||T2|| : 9.0527
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 | | 0.981427 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.030343 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029169 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.048448 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.031235 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.040619 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.028690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2142 %
Double Excitation Contribution (+/-): 13.6504 % / 86.1354 %
||T1||/||T2|| : 0.0463
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 | | 0.044187 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.483751 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.357806 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.725900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.009257
Printed all double excitations greater than 0.199786
*******************************************************************************
--------------------------
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 0.1634428007 4.4475048469
2 0.3194496826 8.6926680499
3 0.6061209810 16.4933908906
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.626715639682232
@@ 7 2 -192.470708757775839
@@ 7 3 -192.184037459448490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3062 %
Double Excitation Contribution : 3.6938 %
||T1||/||T2|| : 5.1061
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 | | 0.968407 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.062694 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | 0.039442 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.100898 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.070396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2130 %
Double Excitation Contribution : 3.7870 %
||T1||/||T2|| : 5.0405
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 | | 0.967295 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.053103 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.052467 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.078824 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.106621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2387 %
Double Excitation Contribution : 99.7613 %
||T1||/||T2|| : 0.0489
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 | | 0.047265 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.687534 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.647421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.009772
Printed all double excitations greater than 0.199761
*******************************************************************************
--------------------------
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 0.1432328884 3.8975651575
2 0.3139441767 8.5428556121
3 0.5824688397 15.8497833870
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.646925552016143
@@ 7 2 -192.476214263730526
@@ 7 3 -192.207689600723995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0957 %
Double Excitation Contribution (+/-): 0.2021 % / 0.7022 %
||T1||/||T2|| : 10.4679
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 | | 0.983396 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026610 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.043488 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.036999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7945 %
Double Excitation Contribution (+/-): 0.3069 % / 0.8986 %
||T1||/||T2|| : 9.0527
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 | | 0.981427 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.028690 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029169 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.030342 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.031235 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.040619 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.048448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2142 %
Double Excitation Contribution (+/-): 13.6504 % / 86.1354 %
||T1||/||T2|| : 0.0463
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 | | 0.044187 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.357806 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.483830 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.725822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.009257
Printed all double excitations greater than 0.199786
*******************************************************************************
--------------------------
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 0.1382165202 3.7610628356
2 0.1436575254 3.9091201186
3 0.6332350898 17.2312033251
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.651941920198510
@@ 8 2 -192.646500914996523
@@ 8 3 -192.156923350559737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5538 %
Double Excitation Contribution : 3.4462 %
||T1||/||T2|| : 5.2931
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 | | 0.693377 |
| 3 6 | 1 1 | 55 | | 0.693378 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.072742 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.060308 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.072742 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.060308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8840 %
Double Excitation Contribution : 3.1160 %
||T1||/||T2|| : 5.5761
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 | | 0.694475 |
| 3 6 | 1 1 | 55 | | -0.694475 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.073185 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.056501 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.073185 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.056501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1065 %
Double Excitation Contribution : 99.8935 %
||T1||/||T2|| : 0.0326
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 | | -0.022332 |
| 3 6 | 1 1 | 55 | | 0.022332 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.684397 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.684408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.006526
Printed all double excitations greater than 0.199894
*******************************************************************************
--------------------------
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 0.1267752949 3.4497312571
2 0.1448441684 3.9414103176
3 0.6008195652 16.3491320282
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.663383145536869
@@ 8 2 -192.645314271983665
@@ 8 3 -192.189338875256681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1437 %
Double Excitation Contribution (+/-): 0.1642 % / 0.6921 %
||T1||/||T2|| : 10.7600
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 | | 0.702011 |
| 3 6 | 1 1 | 55 | | 0.702011 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.033538 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.029372 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.033538 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.029372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0267 %
Double Excitation Contribution (+/-): 0.1877 % / 0.7856 %
||T1||/||T2|| : 10.0865
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 | | -0.702173 |
| 3 6 | 1 1 | 55 | | 0.702173 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.033353 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.030943 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.033353 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1386 %
Double Excitation Contribution (+/-): 98.3890 % / 1.4724 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.025960 |
| 3 6 | 1 1 | 55 | | 0.025960 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.960758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.007446
Printed all double excitations greater than 0.199861
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 : -192.7901584404085042
Iter. 1: Coupled cluster CC3 energy : -192.8036410983656026
Iter. 2: Coupled cluster CC3 energy : -192.8033462441498784
Iter. 3: Coupled cluster CC3 energy : -192.8038247839491817
Iter. 4: Coupled cluster CC3 energy : -192.8039321734183886
Iter. 5: Coupled cluster CC3 energy : -192.8038760963023321
Iter. 6: Coupled cluster CC3 energy : -192.8038880530139636
Iter. 7: Coupled cluster CC3 energy : -192.8038882251479151
Iter. 8: Coupled cluster CC3 energy : -192.8038872917198603
Iter. 9: Coupled cluster CC3 energy : -192.8038874845552186
Iter. 10: Coupled cluster CC3 energy : -192.8038873917932392
Iter. 11: Coupled cluster CC3 energy : -192.8038874238189067
Iter. 12: Coupled cluster CC3 energy : -192.8038874312626945
CC3 energy converged to within 0.10D-07 is -192.803887431263
Final 2-norm of the CC vector function: 2.54057789D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.2530105545
Total RSTAR energy: -192.7901584404
Total CC3 energy: -192.8038874313
+--------------------------------------------+
! 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= 0.531001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3167817950 8.6200711349
2 0.3209335972 8.7330474180
3 0.3690283806 10.0417730498
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.487105636247378
@@ 1 2 -192.482953834109878
@@ 1 3 -192.434859050630706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0077 %
Double Excitation Contribution : 99.9923 %
||T1||/||T2|| : 0.0088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.005393 |
| 6 6 | 3 1 | 115 | | -0.002108 |
| 7 7 | 1 1 | 128 | | -0.005393 |
| 7 7 | 3 1 | 130 | | -0.002108 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.353506 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.353506 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.783377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6047 %
Double Excitation Contribution : 99.3953 %
||T1||/||T2|| : 0.0780
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 | | 0.054319 |
| 7 7 | 1 1 | 128 | | -0.054319 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.392100 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.392100 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.459195 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.224895 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.459195 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.224895 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.243282 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.243282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.015553
Printed all double excitations greater than 0.199394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3600 %
Double Excitation Contribution : 99.6400 %
||T1||/||T2|| : 0.0601
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 | | -0.040687 |
| 7 7 | 1 1 | 128 | | -0.040687 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.275849 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.295881 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.275849 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.446891 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.208879 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.446891 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.208879 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.269520 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.283224 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.269520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.011999
Printed all double excitations greater than 0.199640
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= 0.369028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328023 8.925951
2 0.331564 9.022314
3 0.380270 10.347679
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= 0.380270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327303 8.906356
2 0.330879 9.003687
3 0.379547 10.327993
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= 0.379547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327346 8.907539
2 0.330923 9.004866
3 0.379590 10.329171
Converged root to diff. -0.000043 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.424297382427596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||T1||/||T2|| : 0.0115
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 | | -0.007465 |
| 7 7 | 1 1 | 128 | | -0.007465 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.361828 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.361828 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.771665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.002299
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6520 %
Double Excitation Contribution : 99.3480 %
||T1||/||T2|| : 0.0810
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 | | 0.056423 |
| 7 7 | 1 1 | 128 | | -0.056423 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.392094 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.392094 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.457963 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.227332 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.457963 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.227332 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.241686 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.241686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.016149
Printed all double excitations greater than 0.199347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3441 %
Double Excitation Contribution : 99.6559 %
||T1||/||T2|| : 0.0588
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 | | -0.039743 |
| 7 7 | 1 1 | 128 | | -0.039743 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.255215 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.266142 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.255215 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.449024 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.209833 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.449024 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.209833 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.280841 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.317394 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.280841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.011731
Printed all double excitations greater than 0.199656
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= 0.330923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330408 8.990857
2 0.333842 9.084300
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= 0.333842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330237 8.986193
2 0.333670 9.079631
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= 0.333670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330246 8.986457
2 0.333680 9.079890
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.470207612533130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0151 %
Double Excitation Contribution : 99.9849 %
||T1||/||T2|| : 0.0123
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 | | -0.008048 |
| 7 7 | 1 1 | 128 | | -0.008048 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.364010 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.364010 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.768340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.002457
Printed all double excitations greater than 0.199985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6654 %
Double Excitation Contribution : 99.3346 %
||T1||/||T2|| : 0.0818
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 | | 0.057007 |
| 7 7 | 1 1 | 128 | | -0.057007 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.391984 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.391984 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.457700 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.227943 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.457700 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.227943 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.241303 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.241303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.016314
Printed all double excitations greater than 0.199334
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330443 8.991824
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330432 8.991522
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.473455055767630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0151 %
Double Excitation Contribution : 99.9849 %
||T1||/||T2|| : 0.0123
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 | | -0.008046 |
| 7 7 | 1 1 | 128 | | -0.008046 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.364016 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.364016 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.768320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.002457
Printed all double excitations greater than 0.199985
--------------------------
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= 0.537738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3277274469 8.9179174730
2 0.3329684255 9.0605317562
3 0.3625063677 9.8643000490
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.476159984388744
@@ 1 2 -192.470919005757310
@@ 1 3 -192.441381063601426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3522 %
Double Excitation Contribution (+/-): 95.4903 % / 0.1575 %
||T1||/||T2|| : 0.2133
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 | | -0.145893 |
| 7 7 | 1 1 | 128 | | -0.145893 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.968399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.041724
Printed all double excitations greater than 0.195599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7760 %
Double Excitation Contribution (+/-): 0.0113 % / 99.2127 %
||T1||/||T2|| : 0.0884
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 | | -0.061747 |
| 7 7 | 1 1 | 128 | | 0.061747 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.968293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.017619
Printed all double excitations greater than 0.199222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0034 %
Double Excitation Contribution (+/-): 0.1210 % / 92.8755 %
||T1||/||T2|| : 0.2744
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 | | -0.185748 |
| 7 7 | 1 1 | 128 | | 0.185748 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.939456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.052928
Printed all double excitations greater than 0.192869
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= 0.362506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342384 9.316737
2 0.345062 9.389609
3 0.375853 10.227493
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= 0.375853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341358 9.288832
2 0.344211 9.366454
3 0.374918 10.202047
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= 0.374918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341428 9.290733
2 0.344271 9.368079
3 0.374981 10.203748
Converged root to diff. -0.000063 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.428906585864468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0715 %
Double Excitation Contribution (+/-): 94.7681 % / 0.1604 %
||T1||/||T2|| : 0.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.157550 |
| 7 7 | 1 1 | 128 | | -0.157550 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.964297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.045040
Printed all double excitations greater than 0.194863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7811 %
Double Excitation Contribution (+/-): 0.0106 % / 99.2083 %
||T1||/||T2|| : 0.0887
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 | | -0.061965 |
| 7 7 | 1 1 | 128 | | 0.061965 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.969912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.017676
Printed all double excitations greater than 0.199217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1373 %
Double Excitation Contribution (+/-): 0.1241 % / 91.7386 %
||T1||/||T2|| : 0.2976
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 | | -0.200287 |
| 7 7 | 1 1 | 128 | | 0.200287 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.935214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.057052
Printed all double excitations greater than 0.191690
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= 0.344271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343763 9.354278
2 0.346208 9.420793
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= 0.346208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343623 9.350459
2 0.346087 9.417519
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= 0.346087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343632 9.350696
2 0.346095 9.417723
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.457792483062036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2196 %
Double Excitation Contribution (+/-): 94.6195 % / 0.1610 %
||T1||/||T2|| : 0.2347
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 | | -0.159846 |
| 7 7 | 1 1 | 128 | | -0.159846 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.963463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.045693
Printed all double excitations greater than 0.194710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7846 %
Double Excitation Contribution (+/-): 0.0105 % / 99.2049 %
||T1||/||T2|| : 0.0889
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 | | -0.062103 |
| 7 7 | 1 1 | 128 | | 0.062103 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.970116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.017715
Printed all double excitations greater than 0.199214
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343810 9.355536
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343797 9.355186
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.460090658855449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2196 %
Double Excitation Contribution (+/-): 94.6195 % / 0.1610 %
||T1||/||T2|| : 0.2347
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 | | -0.159846 |
| 7 7 | 1 1 | 128 | | -0.159846 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.963463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.045693
Printed all double excitations greater than 0.194710
*******************************************************************************
--------------------------
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= 0.652564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1702929962 4.6339081478
2 0.3160123447 8.5991333272
3 0.4365165716 11.8782201446
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.633594435066755
@@ 2 2 -192.487875086543596
@@ 2 3 -192.367370859633922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6319 %
Double Excitation Contribution : 7.3681 %
||T1||/||T2|| : 3.5457
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 | | 0.959349 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.118171 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.153381 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.097812 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.087150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192491
Printed all double excitations greater than 0.054288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6999 %
Double Excitation Contribution : 99.3001 %
||T1||/||T2|| : 0.0840
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 | | 0.083287 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.534321 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.776265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.016732
Printed all double excitations greater than 0.199299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0295 %
Double Excitation Contribution : 99.9705 %
||T1||/||T2|| : 0.0172
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 | | 0.012029 |
| 8 7 | 1 1 | 109 | | -0.012029 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.483033 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.483033 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.483033 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.483034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.003434
Printed all double excitations greater than 0.199971
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= 0.436517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170339 4.635167
2 0.335592 9.131933
3 0.452613 12.316222
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= 0.452613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170338 4.635125
2 0.334289 9.096479
3 0.451529 12.286727
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= 0.451529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170336 4.635086
2 0.334375 9.098804
3 0.451602 12.288727
Converged root to diff. -0.000074 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.352285016166746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0721 %
Double Excitation Contribution : 6.9279 %
||T1||/||T2|| : 3.6653
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 | | 0.961661 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.115264 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.150801 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.092142 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.078502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192948
Printed all double excitations greater than 0.052642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4702 %
Double Excitation Contribution : 99.5298 %
||T1||/||T2|| : 0.0687
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 | | 0.068131 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.206830 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.519145 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.780750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.013715
Printed all double excitations greater than 0.199529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution : 99.9699 %
||T1||/||T2|| : 0.0173
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 | | 0.012148 |
| 8 7 | 1 1 | 109 | | -0.012148 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.482892 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.482892 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.482892 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.482892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.003468
Printed all double excitations greater than 0.199970
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= 0.334375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170347 4.635368
2 0.343398 9.344348
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= 0.343398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170347 4.635372
2 0.342742 9.326472
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= 0.342742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170346 4.635348
2 0.342788 9.327736
Converged root to diff. -0.000046 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.461099431715866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2545 %
Double Excitation Contribution : 6.7455 %
||T1||/||T2|| : 3.7181
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 | | 0.962619 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.113936 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.149603 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.089707 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.075100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.193137
Printed all double excitations greater than 0.051944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3941 %
Double Excitation Contribution : 99.6059 %
||T1||/||T2|| : 0.0629
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 | | 0.062303 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.213781 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.512094 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.782515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.012556
Printed all double excitations greater than 0.199605
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170349 4.635440
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -192.633538142010735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4896 %
Double Excitation Contribution : 6.5104 %
||T1||/||T2|| : 3.7895
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 | | 0.963853 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.112115 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.147925 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.086493 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.070875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.193380
Printed all double excitations greater than 0.051031
*******************************************************************************
--------------------------
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= 0.529064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1567870638 4.2663930324
2 0.2997953597 8.1578467170
3 0.3296439341 8.9700677433
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.647100367457483
@@ 2 2 -192.504092071567243
@@ 2 3 -192.474243497161211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9881 %
Double Excitation Contribution (+/-): 0.5202 % / 1.4917 %
||T1||/||T2|| : 6.9789
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 | | 0.984161 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.046181 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.060223 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.064785 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.029152 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.036580 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.045101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2205 %
Double Excitation Contribution (+/-): 71.4056 % / 28.3739 %
||T1||/||T2|| : 0.0470
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 | | -0.046432 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.373753 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.816005 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.204485 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.267285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.009392
Printed all double excitations greater than 0.199779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0021 %
Double Excitation Contribution (+/-): 0.0139 % / 99.9840 %
||T1||/||T2|| : 0.0046
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 | | -0.003184 |
| 8 7 | 1 1 | 109 | | 0.003184 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.482624 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.482624 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.482624 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.482624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.000919
Printed all double excitations greater than 0.199998
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= 0.329644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156626 4.262005
2 0.313615 8.533893
3 0.342414 9.317569
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= 0.342414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156634 4.262232
2 0.312809 8.511953
3 0.341664 9.297150
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= 0.341664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156630 4.262132
2 0.312856 8.513248
3 0.341708 9.298355
Converged root to diff. -0.000044 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.462179154228892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1040 %
Double Excitation Contribution (+/-): 0.4805 % / 1.4155 %
||T1||/||T2|| : 7.1932
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 | | 0.984770 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045002 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.059114 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.063619 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.032865 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.042172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198095
Printed all double excitations greater than 0.027539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1455 %
Double Excitation Contribution (+/-): 68.4579 % / 31.3966 %
||T1||/||T2|| : 0.0382
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 | | -0.037515 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.393461 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.797543 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.210409 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.283810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.007628
Printed all double excitations greater than 0.199854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0021 %
Double Excitation Contribution (+/-): 0.0146 % / 99.9834 %
||T1||/||T2|| : 0.0046
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 | | -0.003150 |
| 8 7 | 1 1 | 109 | | 0.003150 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.481931 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.481931 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.481931 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.481931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.000911
Printed all double excitations greater than 0.199998
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= 0.312856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156615 4.261718
2 0.314660 8.562346
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= 0.314660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156624 4.261951
2 0.314549 8.559310
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= 0.314549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156623 4.261936
2 0.314556 8.559498
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.489331650933764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1179 %
Double Excitation Contribution (+/-): 0.4756 % / 1.4065 %
||T1||/||T2|| : 7.2202
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 | | 0.984846 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.044832 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.058935 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.063449 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.032427 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.041890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1375 %
Double Excitation Contribution (+/-): 68.0571 % / 31.8054 %
||T1||/||T2|| : 0.0371
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 | | -0.036437 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.396158 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.795004 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.211141 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.285913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.007415
Printed all double excitations greater than 0.199862
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156502 4.258646
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156502 4.258632
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -192.647385583011697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1868 %
Double Excitation Contribution (+/-): 0.4535 % / 1.3598 %
||T1||/||T2|| : 7.3587
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 | | 0.985212 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.044053 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.058191 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.062665 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.030358 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.040082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026931
*******************************************************************************
--------------------------
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= 0.652564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1702929962 4.6339081478
2 0.3160123447 8.5991333271
3 0.4365165716 11.8782201445
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.633594435063685
@@ 3 2 -192.487875086547234
@@ 3 3 -192.367370859637248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6319 %
Double Excitation Contribution : 7.3681 %
||T1||/||T2|| : 3.5457
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 | | 0.959349 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.118171 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.153381 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.087150 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.097812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192491
Printed all double excitations greater than 0.054288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6999 %
Double Excitation Contribution : 99.3001 %
||T1||/||T2|| : 0.0840
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 | | 0.083287 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.534321 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.776265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.016732
Printed all double excitations greater than 0.199299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0295 %
Double Excitation Contribution : 99.9705 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 92 | | -0.012029 |
| 8 6 | 1 1 | 81 | | -0.012029 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.483033 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.483032 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.483035 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.483033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.003434
Printed all double excitations greater than 0.199971
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= 0.436517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170339 4.635167
2 0.335592 9.131933
3 0.452613 12.316222
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= 0.452613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170338 4.635125
2 0.334289 9.096479
3 0.451529 12.286727
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= 0.451529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170336 4.635086
2 0.334375 9.098804
3 0.451602 12.288727
Converged root to diff. -0.000074 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.352285016166661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0721 %
Double Excitation Contribution : 6.9279 %
||T1||/||T2|| : 3.6653
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 | | 0.961661 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.115264 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.150801 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.078502 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.092142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192948
Printed all double excitations greater than 0.052642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4702 %
Double Excitation Contribution : 99.5298 %
||T1||/||T2|| : 0.0687
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 | | 0.068131 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.519145 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.206830 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.780750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.013715
Printed all double excitations greater than 0.199529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution : 99.9699 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 92 | | -0.012148 |
| 8 6 | 1 1 | 81 | | -0.012148 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.482892 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.482892 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.482893 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.482892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.003468
Printed all double excitations greater than 0.199970
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= 0.334375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170347 4.635368
2 0.343398 9.344348
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= 0.343398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170347 4.635372
2 0.342742 9.326472
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= 0.342742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170346 4.635348
2 0.342788 9.327736
Converged root to diff. -0.000046 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.461099431715866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2545 %
Double Excitation Contribution : 6.7455 %
||T1||/||T2|| : 3.7181
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 | | 0.962619 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.113936 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.149603 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.075100 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.089707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.193137
Printed all double excitations greater than 0.051944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3941 %
Double Excitation Contribution : 99.6059 %
||T1||/||T2|| : 0.0629
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 | | 0.062303 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.512094 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.213781 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.782515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.012556
Printed all double excitations greater than 0.199605
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170349 4.635440
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -192.633538142009598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4896 %
Double Excitation Contribution : 6.5104 %
||T1||/||T2|| : 3.7895
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 | | 0.963853 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.112115 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.147925 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.070875 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.086493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.193380
Printed all double excitations greater than 0.051031
*******************************************************************************
--------------------------
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= 0.550027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1568052322 4.2668874196
2 0.2981692967 8.1135992933
3 0.3371973255 9.1756059800
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.647082199058332
@@ 3 2 -192.505718134519640
@@ 3 3 -192.466690105717731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9724 %
Double Excitation Contribution (+/-): 0.5258 % / 1.5017 %
||T1||/||T2|| : 6.9513
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 | | 0.984079 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.060364 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.064936 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.046335 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.045483 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.029439 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.037095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2323 %
Double Excitation Contribution (+/-): 71.7767 % / 27.9910 %
||T1||/||T2|| : 0.0483
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 | | -0.047678 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.203705 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.371176 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.818319 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.265137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.009639
Printed all double excitations greater than 0.199768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7230 %
Double Excitation Contribution (+/-): 26.8002 % / 71.4768 %
||T1||/||T2|| : 0.1324
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 | | 0.129502 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.263269 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.579375 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.500102 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.480508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.026253
Printed all double excitations greater than 0.198270
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= 0.337197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156632 4.262170
2 0.313139 8.520947
3 0.352420 9.589827
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= 0.352420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156642 4.262436
2 0.312170 8.494578
3 0.351428 9.562837
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= 0.351428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156637 4.262311
2 0.312234 8.496306
3 0.351493 9.564604
Converged root to diff. -0.000065 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.452394690807523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0987 %
Double Excitation Contribution (+/-): 0.4822 % / 1.4192 %
||T1||/||T2|| : 7.1829
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 | | 0.984743 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.059169 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.063676 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045049 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.042329 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.033029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1483 %
Double Excitation Contribution (+/-): 68.5922 % / 31.2595 %
||T1||/||T2|| : 0.0385
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 | | -0.037892 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.210087 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.392635 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.798390 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.283107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.007703
Printed all double excitations greater than 0.199852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4770 %
Double Excitation Contribution (+/-): 30.0910 % / 68.4320 %
||T1||/||T2|| : 0.1224
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 | | 0.119218 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.250468 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.570896 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.528787 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.470654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.024307
Printed all double excitations greater than 0.198517
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= 0.312234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156615 4.261708
2 0.314699 8.563393
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= 0.314699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156627 4.262027
2 0.314547 8.559248
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= 0.314547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156626 4.262007
2 0.314556 8.559504
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.489331423718056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1182 %
Double Excitation Contribution (+/-): 0.4756 % / 1.4063 %
||T1||/||T2|| : 7.2208
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 | | 0.984847 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.058928 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.063443 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.044830 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.041891 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.032421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1373 %
Double Excitation Contribution (+/-): 68.0431 % / 31.8196 %
||T1||/||T2|| : 0.0371
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 | | -0.036420 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.211165 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.396231 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.794917 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.285998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.007411
Printed all double excitations greater than 0.199863
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156502 4.258646
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156502 4.258632
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -192.647385579359593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1868 %
Double Excitation Contribution (+/-): 0.4535 % / 1.3598 %
||T1||/||T2|| : 7.3587
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 | | 0.985212 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.058191 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.062665 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.044053 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.040082 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.030358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026931
*******************************************************************************
--------------------------
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= 0.531001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3209338377 8.7330539640
2 0.3927154026 10.6863297044
3 0.4210073782 11.4561935236
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.482953593549894
@@ 4 2 -192.411172028696228
@@ 4 3 -192.382880053057619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3259 %
Double Excitation Contribution : 99.6741 %
||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 | | 0.039873 |
| 7 6 | 1 1 | 55 | | 0.039873 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.674152 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.466397 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.466397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.011417
Printed all double excitations greater than 0.199674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1755 %
Double Excitation Contribution : 96.8245 %
||T1||/||T2|| : 0.1811
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 | | 0.125223 |
| 7 6 | 1 1 | 55 | | -0.125223 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.483825 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.483825 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.483825 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.483825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.035640
Printed all double excitations greater than 0.196799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0555 %
Double Excitation Contribution : 96.9445 %
||T1||/||T2|| : 0.1775
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 | | -0.122933 |
| 7 6 | 1 1 | 55 | | -0.122933 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.310827 |
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.387913 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.564370 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.564370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.034960
Printed all double excitations greater than 0.196921
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= 0.421007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328330 8.934314
2 0.400651 10.902267
3 0.428266 11.653709
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= 0.428266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327866 8.921680
2 0.400155 10.888760
3 0.427814 11.641402
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= 0.427814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327895 8.922470
2 0.400186 10.889607
3 0.427842 11.642173
Converged root to diff. -0.000028 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.376045415675776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3433 %
Double Excitation Contribution : 99.6567 %
||T1||/||T2|| : 0.0587
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 | | 0.040937 |
| 7 6 | 1 1 | 55 | | 0.040937 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.673439 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.465885 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.465885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.011718
Printed all double excitations greater than 0.199656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4772 %
Double Excitation Contribution : 96.5228 %
||T1||/||T2|| : 0.1898
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 | | 0.131062 |
| 7 6 | 1 1 | 55 | | -0.131062 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.482899 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.482899 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.482899 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.482899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.037294
Printed all double excitations greater than 0.196492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5105 %
Double Excitation Contribution : 96.4895 %
||T1||/||T2|| : 0.1907
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 | | -0.131809 |
| 7 6 | 1 1 | 55 | | -0.131809 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.284990 |
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.383593 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.573263 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.573263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.037473
Printed all double excitations greater than 0.196458
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= 0.400186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329644 8.970082
2 0.402054 10.940435
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= 0.402054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329527 8.966892
2 0.401929 10.937031
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= 0.401929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329535 8.967105
2 0.401937 10.937260
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.401950519254768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3474 %
Double Excitation Contribution : 99.6526 %
||T1||/||T2|| : 0.0590
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 | | 0.041186 |
| 7 6 | 1 1 | 55 | | 0.041186 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.673317 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.465761 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.465761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.011789
Printed all double excitations greater than 0.199652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5592 %
Double Excitation Contribution : 96.4408 %
||T1||/||T2|| : 0.1921
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 | | 0.132606 |
| 7 6 | 1 1 | 55 | | -0.132606 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.482650 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.482650 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.482650 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.482650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.037732
Printed all double excitations greater than 0.196409
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333922 9.086490
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333664 9.079469
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333680 9.079883
Converged root to diff. -0.000015 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.470207867888007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3602 %
Double Excitation Contribution : 99.6398 %
||T1||/||T2|| : 0.0601
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 | | 0.041943 |
| 7 6 | 1 1 | 55 | | 0.041943 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.672756 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.465531 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.465531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.012003
Printed all double excitations greater than 0.199639
*******************************************************************************
--------------------------
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= 0.514878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2816877906 7.6651146967
2 0.3346690481 9.1068080501
3 0.3643899987 9.9155562559
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.522199640682089
@@ 4 2 -192.469218383198609
@@ 4 3 -192.439497432600916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5548 %
Double Excitation Contribution (+/-): 0.0696 % / 99.3756 %
||T1||/||T2|| : 0.0747
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 | | 0.051737 |
| 7 6 | 1 1 | 55 | | -0.051737 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.688562 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.466605 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.466605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.014897
Printed all double excitations greater than 0.199444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7758 %
Double Excitation Contribution (+/-): 0.0111 % / 99.2130 %
||T1||/||T2|| : 0.0884
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 | | 0.061741 |
| 7 6 | 1 1 | 55 | | 0.061741 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.413263 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.555321 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.555321 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.413263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.017616
Printed all double excitations greater than 0.199223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1582 %
Double Excitation Contribution (+/-): 0.1215 % / 92.7203 %
||T1||/||T2|| : 0.2777
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 | | -0.187798 |
| 7 6 | 1 1 | 55 | | -0.187798 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.546542 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.392403 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.392403 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.546542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.053510
Printed all double excitations greater than 0.192709
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= 0.364390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292233 7.952072
2 0.344942 9.386359
3 0.375722 10.223921
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= 0.375722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291492 7.931899
2 0.344219 9.366682
3 0.374928 10.202299
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= 0.374928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291544 7.933317
2 0.344270 9.368062
3 0.374981 10.203744
Converged root to diff. -0.000053 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.428906731234747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5846 %
Double Excitation Contribution (+/-): 0.0728 % / 99.3426 %
||T1||/||T2|| : 0.0767
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 | | 0.053131 |
| 7 6 | 1 1 | 55 | | -0.053131 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.687937 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.465806 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.465806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.015291
Printed all double excitations greater than 0.199415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7813 %
Double Excitation Contribution (+/-): 0.0106 % / 99.2081 %
||T1||/||T2|| : 0.0887
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 | | 0.061971 |
| 7 6 | 1 1 | 55 | | 0.061971 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.420198 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.549712 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.549712 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.420198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.017678
Printed all double excitations greater than 0.199217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1382 %
Double Excitation Contribution (+/-): 0.1241 % / 91.7377 %
||T1||/||T2|| : 0.2976
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 | | -0.200297 |
| 7 6 | 1 1 | 55 | | -0.200297 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.538899 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.396311 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.396311 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.538899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.057055
Printed all double excitations greater than 0.191689
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= 0.344270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293532 7.987416
2 0.346208 9.420795
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= 0.346208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293409 7.984053
2 0.346087 9.417520
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= 0.346087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293416 7.984262
2 0.346095 9.417723
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.457792456567546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5912 %
Double Excitation Contribution (+/-): 0.0733 % / 99.3355 %
||T1||/||T2|| : 0.0771
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 | | 0.053436 |
| 7 6 | 1 1 | 55 | | -0.053436 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.687858 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.465623 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.465623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.015378
Printed all double excitations greater than 0.199408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7845 %
Double Excitation Contribution (+/-): 0.0105 % / 99.2050 %
||T1||/||T2|| : 0.0889
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 | | 0.062103 |
| 7 6 | 1 1 | 55 | | 0.062103 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.421456 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.548660 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.548660 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.421456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.017715
Printed all double excitations greater than 0.199214
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296710 8.073887
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296510 8.068436
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296522 8.068769
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.507365617966229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6024 %
Double Excitation Contribution (+/-): 0.0743 % / 99.3233 %
||T1||/||T2|| : 0.0778
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 | | 0.053948 |
| 7 6 | 1 1 | 55 | | -0.053948 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.687649 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.465382 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.465382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.015523
Printed all double excitations greater than 0.199397
*******************************************************************************
--------------------------
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= 0.680984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1389969296 3.7822988542
2 0.1695268228 4.6130595094
3 0.4222528733 11.4900851691
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.664890501704548
@@ 5 2 -192.634360608452909
@@ 5 3 -192.381634557963622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0041 %
Double Excitation Contribution : 4.9959 %
||T1||/||T2|| : 4.3608
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 | | 0.687768 |
| 3 7 | 1 1 | 129 | | -0.687768 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.055743 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.110602 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.055743 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.110602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194940
Printed all double excitations greater than 0.044703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3010 %
Double Excitation Contribution : 5.6990 %
||T1||/||T2|| : 4.0678
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 | | 0.684965 |
| 3 7 | 1 1 | 129 | | 0.684965 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.083416 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.110142 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.083416 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.110142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2094 %
Double Excitation Contribution : 99.7906 %
||T1||/||T2|| : 0.0458
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 | | 0.032068 |
| 3 7 | 1 1 | 129 | | -0.032068 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.618308 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.298960 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.618308 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.298960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.009153
Printed all double excitations greater than 0.199790
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= 0.422253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138629 3.772285
2 0.168645 4.589062
3 0.444539 12.096527
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= 0.444539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138657 3.773041
2 0.168708 4.590765
3 0.442848 12.050498
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= 0.442848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138654 3.772967
2 0.168701 4.590597
3 0.442977 12.054028
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= 0.442977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138654 3.772973
2 0.168702 4.590609
3 0.442967 12.053757
Converged root to diff. 0.000010 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.360919980563068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1786 %
Double Excitation Contribution : 4.8214 %
||T1||/||T2|| : 4.4431
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 | | 0.688400 |
| 3 7 | 1 1 | 129 | | -0.688400 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054179 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.108900 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054179 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.108900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5561 %
Double Excitation Contribution : 5.4439 %
||T1||/||T2|| : 4.1676
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 | | 0.685886 |
| 3 7 | 1 1 | 129 | | 0.685886 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.080445 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.107804 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.080445 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.107804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1613 %
Double Excitation Contribution : 99.8387 %
||T1||/||T2|| : 0.0402
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 | | 0.028104 |
| 3 7 | 1 1 | 129 | | -0.028104 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.615812 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.302219 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.615812 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.302219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.008032
Printed all double excitations greater than 0.199839
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= 0.168702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138371 3.765273
2 0.168084 4.573804
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= 0.168084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138370 3.765252
2 0.168083 4.573760
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 -192.635804832445842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3286 %
Double Excitation Contribution : 4.6714 %
||T1||/||T2|| : 4.5174
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 | | 0.688943 |
| 3 7 | 1 1 | 129 | | -0.688943 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052797 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.107293 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.052797 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.107293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195273
Printed all double excitations greater than 0.043227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7673 %
Double Excitation Contribution : 5.2327 %
||T1||/||T2|| : 4.2556
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 | | 0.686648 |
| 3 7 | 1 1 | 129 | | 0.686648 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.077933 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.105703 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.077933 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.105703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045750
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138343 3.764508
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -192.665544307466092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3422 %
Double Excitation Contribution : 4.6578 %
||T1||/||T2|| : 4.5243
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 | | 0.688993 |
| 3 7 | 1 1 | 129 | | -0.688993 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052668 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.107132 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.052668 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.107132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043164
*******************************************************************************
--------------------------
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= 0.630157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1090404828 2.9671424708
2 0.1293811585 3.5206404142
3 0.3783623440 10.2957631132
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.694846948505301
@@ 5 2 -192.674506272735954
@@ 5 3 -192.425525087262741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9131 %
Double Excitation Contribution (+/-): 0.3688 % / 0.7181 %
||T1||/||T2|| : 9.5397
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 | | 0.699865 |
| 3 7 | 1 1 | 129 | | 0.699865 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.035432 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027924 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036089 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027924 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.036089 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.035432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7749 %
Double Excitation Contribution (+/-): 0.2240 % / 1.0011 %
||T1||/||T2|| : 8.9794
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 | | -0.700668 |
| 3 7 | 1 1 | 129 | | 0.700668 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.022424 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.043824 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.036309 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.043824 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.036309 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.022424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1931 %
Double Excitation Contribution (+/-): 0.0365 % / 99.7704 %
||T1||/||T2|| : 0.0440
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 | | -0.030817 |
| 3 7 | 1 1 | 129 | | 0.030817 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.690768 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.690767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.008788
Printed all double excitations greater than 0.199807
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= 0.378362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108313 2.947359
2 0.128808 3.505048
3 0.399037 10.858356
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= 0.399037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108362 2.948688
2 0.128848 3.506121
3 0.397534 10.817442
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= 0.397534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108356 2.948518
2 0.128842 3.505966
3 0.397644 10.820443
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= 0.397644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108357 2.948531
2 0.128842 3.505978
3 0.397636 10.820223
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.406251530320219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9483 %
Double Excitation Contribution (+/-): 0.3537 % / 0.6980 %
||T1||/||T2|| : 9.6999
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 | | 0.699990 |
| 3 7 | 1 1 | 129 | | 0.699990 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.034389 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027216 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035435 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027216 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035435 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.034389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8147 %
Double Excitation Contribution (+/-): 0.2171 % / 0.9681 %
||T1||/||T2|| : 9.1306
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 | | -0.700811 |
| 3 7 | 1 1 | 129 | | 0.700811 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.042772 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035654 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.042772 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1592 %
Double Excitation Contribution (+/-): 0.0396 % / 99.8012 %
||T1||/||T2|| : 0.0399
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 | | -0.027949 |
| 3 7 | 1 1 | 129 | | 0.027949 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.689708 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.689708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.007980
Printed all double excitations greater than 0.199841
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= 0.128842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107791 2.933147
2 0.128402 3.493987
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= 0.128402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107790 2.933109
2 0.128400 3.493952
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -192.675487059865475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9791 %
Double Excitation Contribution (+/-): 0.3408 % / 0.6801 %
||T1||/||T2|| : 9.8465
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 | | 0.700103 |
| 3 7 | 1 1 | 129 | | 0.700103 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.033491 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026603 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034842 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026603 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034842 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.033491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8495 %
Double Excitation Contribution (+/-): 0.2112 % / 0.9393 %
||T1||/||T2|| : 9.2690
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 | | -0.700938 |
| 3 7 | 1 1 | 129 | | 0.700938 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.041842 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035057 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.041842 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021453
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107757 2.932226
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -192.696130123361314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9810 %
Double Excitation Contribution (+/-): 0.3400 % / 0.6790 %
||T1||/||T2|| : 9.8557
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 | | 0.700111 |
| 3 7 | 1 1 | 129 | | 0.700111 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.033441 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026570 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034808 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026570 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034808 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.033441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020189
*******************************************************************************
--------------------------
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= 0.606121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608050633 4.3757283604
2 0.3097711137 8.4293007914
3 0.3699837957 10.0677712159
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.643082367962251
@@ 6 2 -192.494116317584371
@@ 6 3 -192.433903635576144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5270 %
Double Excitation Contribution : 6.4730 %
||T1||/||T2|| : 3.8012
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 | | 0.956639 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.123294 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.073037 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.118888 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.088776 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.057694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.193419
Printed all double excitations greater than 0.050884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7161 %
Double Excitation Contribution : 11.2839 %
||T1||/||T2|| : 2.8040
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 | | 0.933712 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.132550 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.217043 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.129227 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094271 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.077181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.188378
Printed all double excitations greater than 0.067183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9921 %
Double Excitation Contribution : 93.0079 %
||T1||/||T2|| : 0.2742
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 | | 0.257887 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.521678 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.763811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.052885
Printed all double excitations greater than 0.192881
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= 0.369984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160944 4.379498
2 0.312603 8.506365
3 0.391760 10.660324
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= 0.391760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160934 4.379224
2 0.312425 8.501509
3 0.389963 10.611442
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= 0.389963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160933 4.379212
2 0.312432 8.501706
3 0.390104 10.615276
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= 0.390104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160933 4.379213
2 0.312432 8.501695
3 0.390093 10.614978
Converged root to diff. 0.000011 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -192.413794151853153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9596 %
Double Excitation Contribution : 6.0404 %
||T1||/||T2|| : 3.9440
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 | | 0.958501 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.113856 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.066098 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.117849 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.087082 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.053863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.193865
Printed all double excitations greater than 0.049155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0943 %
Double Excitation Contribution : 8.9057 %
||T1||/||T2|| : 3.1983
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 | | 0.945246 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.122789 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.173525 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.127945 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2104 %
Double Excitation Contribution : 96.7896 %
||T1||/||T2|| : 0.1821
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 | | 0.052923 |
| 1 6 | 2 1 | 83 | | 0.168483 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.542672 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.772216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.035835
Printed all double excitations greater than 0.196763
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= 0.312432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160968 4.380154
2 0.313021 8.517726
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= 0.313021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160968 4.380157
2 0.313019 8.517693
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -192.490867951798748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0798 %
Double Excitation Contribution : 5.9202 %
||T1||/||T2|| : 3.9864
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 | | 0.959019 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.111198 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.064168 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.117463 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.086530 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.052782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.193989
Printed all double excitations greater than 0.048663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.947661 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.119185 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.162925 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.127467 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161022 4.381627
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -192.642865605893917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2731 %
Double Excitation Contribution : 5.7269 %
||T1||/||T2|| : 4.0573
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 | | 0.959850 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.106851 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.061110 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.116806 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.085599 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.050919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047862
*******************************************************************************
--------------------------
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= 0.582469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1433743931 3.9014156960
2 0.3042595477 8.2793234528
3 0.3569721352 9.7137059243
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.660513038180824
@@ 6 2 -192.499627883533066
@@ 6 3 -192.446915296022212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5327 %
Double Excitation Contribution (+/-): 0.2908 % / 1.1765 %
||T1||/||T2|| : 8.1947
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 | | 0.981634 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.042099 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.054631 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.035367 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.045276 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.032929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2555 %
Double Excitation Contribution (+/-): 2.6788 % / 3.0657 %
||T1||/||T2|| : 4.0507
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 | | 0.962334 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.092191 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.110391 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.057371 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.050291 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.153474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194171
Printed all double excitations greater than 0.047935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6622 %
Double Excitation Contribution (+/-): 65.4509 % / 27.8869 %
||T1||/||T2|| : 0.2672
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 | | 0.056798 |
| 1 6 | 2 1 | 83 | | -0.248077 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.378435 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.201241 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.796152 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.272397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.051623
Printed all double excitations greater than 0.193223
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= 0.356972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143201 3.896688
2 0.306900 8.351179
3 0.376166 10.236008
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= 0.376166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143214 3.897057
2 0.306738 8.346759
3 0.374727 10.196833
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= 0.374727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143210 3.896938
2 0.306737 8.346733
3 0.374836 10.199801
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= 0.374836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143210 3.896947
2 0.306737 8.346735
3 0.374828 10.199577
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -192.429059875621931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6135 %
Double Excitation Contribution (+/-): 0.2799 % / 1.1066 %
||T1||/||T2|| : 8.4335
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 | | 0.981866 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.038297 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.053629 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034385 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.044702 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.030051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8311 %
Double Excitation Contribution (+/-): 1.6658 % / 2.5031 %
||T1||/||T2|| : 4.7945
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 | | 0.969447 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.082195 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.092669 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.057024 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.049746 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.116429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8088 %
Double Excitation Contribution (+/-): 36.2628 % / 59.9284 %
||T1||/||T2|| : 0.1990
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 | | 0.108921 |
| 1 6 | 2 1 | 83 | | -0.160779 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.420881 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.591229 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.609721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.039032
Printed all double excitations greater than 0.196154
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= 0.306737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143167 3.895763
2 0.307285 8.361656
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= 0.307285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143168 3.895808
2 0.307286 8.361680
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -192.496601348278347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6344 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0887 %
||T1||/||T2|| : 8.4987
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 | | 0.981927 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.037333 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.053329 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034095 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.044506 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.029333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1426 %
Double Excitation Contribution (+/-): 1.4874 % / 2.3699 %
||T1||/||T2|| : 4.9924
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 | | 0.970811 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.079311 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.088269 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.056897 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.049542 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.108637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039280
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143065 3.892984
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143064 3.892977
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -192.660823162850249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6757 %
Double Excitation Contribution (+/-): 0.2711 % / 1.0532 %
||T1||/||T2|| : 8.6320
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 | | 0.982065 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.035364 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.052743 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033537 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.044141 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.027843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023016
*******************************************************************************
--------------------------
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= 0.606121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608050635 4.3757283665
2 0.3097711199 8.4293009609
3 0.3699838315 10.0677721917
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.643082367738060
@@ 7 2 -192.494116311356692
@@ 7 3 -192.433903599715336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5270 %
Double Excitation Contribution : 6.4730 %
||T1||/||T2|| : 3.8012
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 | | 0.956639 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.073037 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.123294 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.118888 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.088776 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.057694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.193419
Printed all double excitations greater than 0.050884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7161 %
Double Excitation Contribution : 11.2839 %
||T1||/||T2|| : 2.8040
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 | | 0.933712 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.217043 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.132550 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094271 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.129226 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.077181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.188378
Printed all double excitations greater than 0.067183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9921 %
Double Excitation Contribution : 93.0079 %
||T1||/||T2|| : 0.2742
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 | | 0.257887 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.521678 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.763811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.052885
Printed all double excitations greater than 0.192881
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= 0.369984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160944 4.379498
2 0.312603 8.506365
3 0.391760 10.660324
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= 0.391760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160934 4.379224
2 0.312425 8.501509
3 0.389963 10.611442
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= 0.389963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160933 4.379212
2 0.312432 8.501706
3 0.390104 10.615276
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= 0.390104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160933 4.379213
2 0.312432 8.501695
3 0.390093 10.614978
Converged root to diff. 0.000011 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -192.413794151839539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9596 %
Double Excitation Contribution : 6.0404 %
||T1||/||T2|| : 3.9440
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 | | 0.958501 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.066098 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.113856 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.117849 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.087082 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.053863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.193865
Printed all double excitations greater than 0.049155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0943 %
Double Excitation Contribution : 8.9057 %
||T1||/||T2|| : 3.1983
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 | | 0.945246 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.173525 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.122789 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094763 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.127945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2104 %
Double Excitation Contribution : 96.7896 %
||T1||/||T2|| : 0.1821
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 | | 0.052923 |
| 1 7 | 2 1 | 91 | | 0.168483 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.542672 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.772216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.035835
Printed all double excitations greater than 0.196763
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= 0.312432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160968 4.380154
2 0.313021 8.517726
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= 0.313021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160968 4.380157
2 0.313019 8.517693
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -192.490867951800709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0798 %
Double Excitation Contribution : 5.9202 %
||T1||/||T2|| : 3.9864
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 | | 0.959019 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.064168 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.111198 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.117463 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.086530 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.052782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.193989
Printed all double excitations greater than 0.048663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6083 %
Double Excitation Contribution : 8.3917 %
||T1||/||T2|| : 3.3040
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 | | 0.947661 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.162925 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.119185 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094657 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.127467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161022 4.381627
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -192.642865605892581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2731 %
Double Excitation Contribution : 5.7269 %
||T1||/||T2|| : 4.0573
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 | | 0.959850 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.061110 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.106851 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.116806 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.085599 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.050919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047862
*******************************************************************************
--------------------------
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= 0.582469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1433743930 3.9014156932
2 0.3042595479 8.2793234582
3 0.3569721357 9.7137059370
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.660513038283113
@@ 7 2 -192.499627883336302
@@ 7 3 -192.446915295556494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5327 %
Double Excitation Contribution (+/-): 0.2908 % / 1.1765 %
||T1||/||T2|| : 8.1947
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 | | 0.981634 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.042099 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.035367 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.054631 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.045276 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.032929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2555 %
Double Excitation Contribution (+/-): 2.6788 % / 3.0657 %
||T1||/||T2|| : 4.0507
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 | | 0.962334 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.153474 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.110392 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.092189 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.050291 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.057371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194171
Printed all double excitations greater than 0.047935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6622 %
Double Excitation Contribution (+/-): 65.4509 % / 27.8869 %
||T1||/||T2|| : 0.2672
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 | | 0.056798 |
| 1 7 | 2 1 | 91 | | -0.248077 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.796151 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.201209 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.378467 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.272366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.051623
Printed all double excitations greater than 0.193223
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= 0.356972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143201 3.896688
2 0.306900 8.351179
3 0.376166 10.236008
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= 0.376166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143214 3.897057
2 0.306738 8.346759
3 0.374727 10.196833
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= 0.374727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143210 3.896938
2 0.306737 8.346733
3 0.374836 10.199801
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= 0.374836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143210 3.896947
2 0.306737 8.346735
3 0.374828 10.199577
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -192.429059875503015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6135 %
Double Excitation Contribution (+/-): 0.2799 % / 1.1066 %
||T1||/||T2|| : 8.4335
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 | | 0.981866 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.038297 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034385 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.053629 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.044702 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.030052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8311 %
Double Excitation Contribution (+/-): 1.6658 % / 2.5031 %
||T1||/||T2|| : 4.7945
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 | | 0.969447 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.116429 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.092669 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.082195 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.049746 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.057024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8088 %
Double Excitation Contribution (+/-): 36.2603 % / 59.9309 %
||T1||/||T2|| : 0.1990
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 | | 0.108925 |
| 1 7 | 2 1 | 91 | | -0.160777 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.591208 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.420988 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.609633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.039032
Printed all double excitations greater than 0.196154
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= 0.306737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143167 3.895763
2 0.307285 8.361656
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= 0.307285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143168 3.895808
2 0.307286 8.361680
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -192.496601348478407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6344 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0887 %
||T1||/||T2|| : 8.4987
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 | | 0.981927 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.037333 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034095 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.053329 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.044506 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.029333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1426 %
Double Excitation Contribution (+/-): 1.4874 % / 2.3699 %
||T1||/||T2|| : 4.9924
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 | | 0.970811 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.108637 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.088269 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.079311 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.049542 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.056897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039280
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143065 3.892984
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143064 3.892977
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -192.660823162871139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6757 %
Double Excitation Contribution (+/-): 0.2711 % / 1.0532 %
||T1||/||T2|| : 8.6320
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 | | 0.982065 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.035364 |
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033537 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.052743 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.044141 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.027843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023016
*******************************************************************************
--------------------------
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= 0.633235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1389196180 3.7801951007
2 0.1447663664 3.9392932161
3 0.3680356951 10.0147607022
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.664967813225104
@@ 8 2 -192.659121064886619
@@ 8 3 -192.435851736167109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0439 %
Double Excitation Contribution : 4.9561 %
||T1||/||T2|| : 4.3792
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 | | 0.687912 |
| 3 6 | 1 1 | 55 | | 0.687912 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.090352 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.075274 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.090352 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.075274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5241 %
Double Excitation Contribution : 4.4759 %
||T1||/||T2|| : 4.6197
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 | | 0.689547 |
| 3 6 | 1 1 | 55 | | -0.689547 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.091608 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.072383 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.091608 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.072383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6665 %
Double Excitation Contribution : 99.3335 %
||T1||/||T2|| : 0.0819
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 | | -0.057391 |
| 3 6 | 1 1 | 55 | | 0.057391 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.693324 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.693324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.016328
Printed all double excitations greater than 0.199332
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= 0.368036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138566 3.770583
2 0.144380 3.928768
3 0.395787 10.769900
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= 0.395787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138600 3.771495
2 0.144415 3.929735
3 0.393245 10.700750
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= 0.393245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138596 3.771389
2 0.144411 3.929616
3 0.393480 10.707147
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= 0.393480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138596 3.771399
2 0.144411 3.929627
3 0.393459 10.706556
Converged root to diff. 0.000022 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.410428732746141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2084 %
Double Excitation Contribution : 4.7916 %
||T1||/||T2|| : 4.4576
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 | | 0.688508 |
| 3 6 | 1 1 | 55 | | 0.688508 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.088657 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.073869 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.088657 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.073869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195150
Printed all double excitations greater than 0.043780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6719 %
Double Excitation Contribution : 4.3281 %
||T1||/||T2|| : 4.7016
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 | | 0.690082 |
| 3 6 | 1 1 | 55 | | -0.690082 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.089850 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.070769 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.089850 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.070769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5193 %
Double Excitation Contribution : 99.4807 %
||T1||/||T2|| : 0.0722
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 | | -0.050607 |
| 3 6 | 1 1 | 55 | | 0.050607 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.692519 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.692519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.014412
Printed all double excitations greater than 0.199480
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= 0.144411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138350 3.764705
2 0.144138 3.922193
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= 0.144138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138350 3.764696
2 0.144138 3.922182
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -192.659749889024198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3398 %
Double Excitation Contribution : 4.6602 %
||T1||/||T2|| : 4.5231
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 | | 0.688984 |
| 3 6 | 1 1 | 55 | | 0.688984 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.087228 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.072634 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.087228 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.072634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7893 %
Double Excitation Contribution : 4.2107 %
||T1||/||T2|| : 4.7696
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 | | 0.690508 |
| 3 6 | 1 1 | 55 | | -0.690508 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.088382 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.069429 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.088382 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.069429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041040
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138345 3.764570
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -192.665542019166850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3421 %
Double Excitation Contribution : 4.6579 %
||T1||/||T2|| : 4.5243
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 | | 0.688993 |
| 3 6 | 1 1 | 55 | | 0.688993 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.087205 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.072613 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.087205 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.072613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043164
*******************************************************************************
--------------------------
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= 0.600820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1293037579 3.5185342366
2 0.1454379920 3.9575690789
3 0.3543701822 9.6429031815
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.674583673342795
@@ 8 2 -192.658449439266690
@@ 8 3 -192.449517249022392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7806 %
Double Excitation Contribution (+/-): 0.2229 % / 0.9965 %
||T1||/||T2|| : 9.0004
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 | | 0.700688 |
| 3 6 | 1 1 | 55 | | 0.700688 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022315 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.042139 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022315 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.037763 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.042139 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.037763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4910 %
Double Excitation Contribution (+/-): 0.3023 % / 1.2068 %
||T1||/||T2|| : 8.0789
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 | | -0.700243 |
| 3 6 | 1 1 | 55 | | 0.700243 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.027454 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.027454 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.042190 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.038822 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.042190 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.038822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8138 %
Double Excitation Contribution (+/-): 98.6493 % / 0.5369 %
||T1||/||T2|| : 0.0906
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 | | -0.063502 |
| 3 6 | 1 1 | 55 | | 0.063502 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.975397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.018042
Printed all double excitations greater than 0.199185
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= 0.354370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128769 3.503970
2 0.145198 3.951044
3 0.377461 10.271229
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= 0.377461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128804 3.504942
2 0.145216 3.951517
3 0.375543 10.219055
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= 0.375543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128797 3.504748
2 0.145209 3.951350
3 0.375704 10.223430
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= 0.375704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128798 3.504764
2 0.145210 3.951364
3 0.375691 10.223064
Converged root to diff. 0.000013 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.428196741596452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8180 %
Double Excitation Contribution (+/-): 0.2166 % / 0.9654 %
||T1||/||T2|| : 9.1433
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 | | 0.700822 |
| 3 6 | 1 1 | 55 | | 0.700822 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.041333 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036951 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.041333 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5611 %
Double Excitation Contribution (+/-): 0.2836 % / 1.1553 %
||T1||/||T2|| : 8.2762
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 | | -0.700493 |
| 3 6 | 1 1 | 55 | | 0.700493 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.025352 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.025352 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.041345 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.038181 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.041345 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.038181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6500 %
Double Excitation Contribution (+/-): 98.7731 % / 0.5769 %
||T1||/||T2|| : 0.0809
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 | | -0.056728 |
| 3 6 | 1 1 | 55 | | 0.056728 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.974447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.016125
Printed all double excitations greater than 0.199349
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= 0.145210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128423 3.494557
2 0.145032 3.946534
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= 0.145032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128422 3.494542
2 0.145032 3.946520
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -192.658855468723061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8476 %
Double Excitation Contribution (+/-): 0.2115 % / 0.9409 %
||T1||/||T2|| : 9.2614
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 | | 0.700931 |
| 3 6 | 1 1 | 55 | | 0.700931 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040678 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036289 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040678 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6129 %
Double Excitation Contribution (+/-): 0.2708 % / 1.1163 %
||T1||/||T2|| : 8.4317
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 | | -0.700679 |
| 3 6 | 1 1 | 55 | | 0.700679 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.023888 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.023888 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040635 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.037599 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.040635 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.037599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023555
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128401 3.493981
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -192.675485976394782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8493 %
Double Excitation Contribution (+/-): 0.2112 % / 0.9395 %
||T1||/||T2|| : 9.2684
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 | | 0.700938 |
| 3 6 | 1 1 | 55 | | 0.700938 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040646 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036258 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040646 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021454
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -192.2530105545
Total MP2 energy: -192.7959162915
Total CC2 energy: -192.7976517366
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5254121 | 14.29719 | 115314.625 | 97.92 |
| ^1Ag | 2 | 0.6692224 | 18.21047 | 146877.330 | 95.69 |
| ^1Ag | 3 | 0.9670085 | 26.31364 | 212233.823 | 0.71 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4774915 | 12.99320 | 104797.267 | 99.47 |
| ^3Ag | 2 | 0.5015392 | 13.64758 | 110075.131 | 99.35 |
| ^3Ag | 3 | 1.0072901 | 27.40976 | 221074.629 | 0.53 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1661470 | 4.52109 | 36465.041 | 95.71 |
| ^1B3u | 2 | 0.7919766 | 21.55078 | 173818.764 | 93.95 |
| ^1B3u | 3 | 1.0358881 | 28.18795 | 227351.158 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1519221 | 4.13401 | 33343.050 | 98.74 |
| ^3B3u | 2 | 0.7698139 | 20.94770 | 168954.619 | 98.59 |
| ^3B3u | 3 | 1.0366427 | 28.20848 | 227516.775 | 0.72 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1661472 | 4.52110 | 36465.094 | 95.71 |
| ^1B2u | 2 | 0.7919764 | 21.55078 | 173818.737 | 93.95 |
| ^1B2u | 3 | 1.0358881 | 28.18795 | 227351.157 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1519220 | 4.13401 | 33343.018 | 98.74 |
| ^3B2u | 2 | 0.7698149 | 20.94773 | 168954.845 | 98.59 |
| ^3B2u | 3 | 1.0366425 | 28.20848 | 227516.719 | 0.72 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5216328 | 14.19435 | 114485.161 | 97.61 |
| ^1B1g | 2 | 0.5254122 | 14.29719 | 115314.648 | 96.88 |
| ^1B1g | 3 | 0.9671081 | 26.31635 | 212255.693 | 0.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5015392 | 13.64758 | 110075.131 | 99.35 |
| ^3B1g | 2 | 0.5197663 | 14.14356 | 114075.525 | 99.14 |
| ^3B1g | 3 | 0.9671093 | 26.31638 | 212255.956 | 0.58 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1372829 | 3.73566 | 30130.123 | 96.90 |
| ^1B1u | 2 | 0.1662093 | 4.52279 | 36478.730 | 96.33 |
| ^1B1u | 3 | 1.0168212 | 27.66911 | 223166.449 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1054452 | 2.86931 | 23142.535 | 99.21 |
| ^3B1u | 2 | 0.1258847 | 3.42550 | 27628.507 | 99.12 |
| ^3B1u | 3 | 1.0166747 | 27.66513 | 223134.307 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1619462 | 4.40678 | 35543.081 | 96.61 |
| ^1B2g | 2 | 0.3164090 | 8.60993 | 69443.745 | 96.44 |
| ^1B2g | 3 | 0.8184686 | 22.27166 | 179633.088 | 97.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1426886 | 3.88275 | 31316.530 | 99.09 |
| ^3B2g | 2 | 0.3115960 | 8.47896 | 68387.427 | 98.82 |
| ^3B2g | 3 | 0.7979377 | 21.71299 | 175127.084 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1619463 | 4.40678 | 35543.094 | 96.61 |
| ^1B3g | 2 | 0.3164090 | 8.60993 | 69443.758 | 96.44 |
| ^1B3g | 3 | 0.8184688 | 22.27167 | 179633.138 | 97.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1426889 | 3.88276 | 31316.590 | 99.09 |
| ^3B3g | 2 | 0.3115963 | 8.47897 | 68387.472 | 98.82 |
| ^3B3g | 3 | 0.7979390 | 21.71303 | 175127.375 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1372829 | 3.73566 | 30130.107 | 96.90 |
| ^1Au | 2 | 0.1426065 | 3.88052 | 31298.518 | 97.15 |
| ^1Au | 3 | 1.0169492 | 27.67260 | 223194.552 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1258845 | 3.42549 | 27628.462 | 99.12 |
| ^3Au | 2 | 0.1433972 | 3.90204 | 31472.044 | 99.01 |
| ^3Au | 3 | 1.0167038 | 27.66592 | 223140.694 | 0.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.2722396412
2 ^1Ag -192.1284293727
3 ^1Ag -191.8306432765
1 ^3Ag -192.3201602503
2 ^3Ag -192.2961125340
3 ^3Ag -191.7903616000
1 ^1B3u -192.6315047814
2 ^1B3u -192.0056751653
3 ^1B3u -191.7617636303
1 ^3B3u -192.6457296200
2 ^3B3u -192.0278378408
3 ^3B3u -191.7610090235
1 ^1B2u -192.6315045400
2 ^1B2u -192.0056752916
3 ^1B2u -191.7617636336
1 ^3B2u -192.6457297684
2 ^3B2u -192.0278368137
3 ^3B2u -191.7610092818
1 ^1B1g -192.2760189566
2 ^1B1g -192.2722395371
3 ^1B1g -191.8305436333
1 ^3B1g -192.2961125340
2 ^3B1g -192.2778853954
3 ^3B1g -191.8305424308
1 ^1B1u -192.6603687925
2 ^1B1u -192.6314424130
3 ^1B1u -191.7808305690
1 ^3B1u -192.6922065866
2 ^3B1u -192.6717669970
3 ^3B1u -191.7809770169
1 ^1B2g -192.6357055401
2 ^1B2g -192.4812427514
3 ^1B2g -191.9791831556
1 ^3B2g -192.6549631267
2 ^3B2g -192.4860556889
3 ^3B2g -191.9997140224
1 ^1B3g -192.6357054812
2 ^1B3g -192.4812426933
3 ^1B3g -191.9791829290
1 ^3B3g -192.6549628509
2 ^3B3g -192.4860554851
3 ^3B3g -191.9997126984
1 ^1Au -192.6603688671
2 ^1Au -192.6550451935
3 ^1Au -191.7807025203
1 ^3Au -192.6717672005
2 ^3Au -192.6542545528
3 ^3Au -191.7809479155
Total SCF energy: -192.2530105545
Total RSTAR energy: -192.7976517366
Total CCSD energy: -192.7901584404
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5072444 | 13.80282 | 111327.274 | 61.16 |
| ^1Ag | 2 | 0.5124287 | 13.94389 | 112465.100 | 0.43 |
| ^1Ag | 3 | 0.5310011 | 14.44927 | 116541.261 | 50.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4709631 | 12.81556 | 103364.457 | 98.68 |
| ^3Ag | 2 | 0.4937114 | 13.43457 | 108357.116 | 97.35 |
| ^3Ag | 3 | 0.5377381 | 14.63260 | 118019.869 | 2.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1726754 | 4.69874 | 37897.877 | 95.78 |
| ^1B3u | 2 | 0.5531788 | 15.05276 | 121408.723 | 0.02 |
| ^1B3u | 3 | 0.6525640 | 17.75717 | 143221.236 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1570268 | 4.27292 | 34463.392 | 98.87 |
| ^3B3u | 2 | 0.5029856 | 13.68693 | 110392.569 | 0.00 |
| ^3B3u | 3 | 0.5290640 | 14.39656 | 116116.125 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1726754 | 4.69874 | 37897.877 | 95.78 |
| ^1B2u | 2 | 0.5531788 | 15.05276 | 121408.723 | 0.02 |
| ^1B2u | 3 | 0.6525640 | 17.75717 | 143221.236 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1570269 | 4.27292 | 34463.421 | 98.87 |
| ^3B2u | 2 | 0.5029856 | 13.68693 | 110392.568 | 0.00 |
| ^3B2u | 3 | 0.5500269 | 14.96699 | 120716.959 | 0.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5072443 | 13.80282 | 111327.248 | 46.38 |
| ^1B1g | 2 | 0.5134626 | 13.97203 | 112692.006 | 90.28 |
| ^1B1g | 3 | 0.5310010 | 14.44927 | 116541.255 | 35.75 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4846223 | 13.18724 | 106362.296 | 21.82 |
| ^3B1g | 2 | 0.4937117 | 13.43458 | 108357.196 | 97.35 |
| ^3B1g | 3 | 0.5148782 | 14.01055 | 113002.707 | 95.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1382165 | 3.76106 | 30335.020 | 96.55 |
| ^1B1u | 2 | 0.1692907 | 4.60663 | 37155.009 | 96.25 |
| ^1B1u | 3 | 0.6809839 | 18.53051 | 149458.679 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1053097 | 2.86562 | 23112.797 | 99.24 |
| ^3B1u | 2 | 0.1267753 | 3.44973 | 27823.961 | 99.14 |
| ^3B1u | 3 | 0.6301573 | 17.14745 | 138303.547 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1634428 | 4.44751 | 35871.549 | 96.31 |
| ^1B2g | 2 | 0.3194497 | 8.69267 | 70111.101 | 96.21 |
| ^1B2g | 3 | 0.6061213 | 16.49340 | 133028.253 | 0.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1432329 | 3.89757 | 31435.985 | 99.10 |
| ^3B2g | 2 | 0.3139442 | 8.54286 | 68902.782 | 98.79 |
| ^3B2g | 3 | 0.5824688 | 15.84978 | 127837.133 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1634428 | 4.44750 | 35871.548 | 96.31 |
| ^1B3g | 2 | 0.3194497 | 8.69267 | 70111.101 | 96.21 |
| ^1B3g | 3 | 0.6061210 | 16.49339 | 133028.178 | 0.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1432329 | 3.89757 | 31435.985 | 99.10 |
| ^3B3g | 2 | 0.3139442 | 8.54286 | 68902.782 | 98.79 |
| ^3B3g | 3 | 0.5824688 | 15.84978 | 127837.133 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1382165 | 3.76106 | 30335.020 | 96.55 |
| ^1Au | 2 | 0.1436575 | 3.90912 | 31529.182 | 96.88 |
| ^1Au | 3 | 0.6332351 | 17.23120 | 138979.037 | 0.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1267753 | 3.44973 | 27823.961 | 99.14 |
| ^3Au | 2 | 0.1448442 | 3.94141 | 31789.620 | 99.03 |
| ^3Au | 3 | 0.6008196 | 16.34913 | 131864.651 | 0.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.2829140523
2 ^1Ag -192.2777297342
3 ^1Ag -192.2591573800
1 ^3Ag -192.3191953178
2 ^3Ag -192.2964470903
3 ^3Ag -192.2524203447
1 ^1B3u -192.6174830069
2 ^1B3u -192.2369795929
3 ^1B3u -192.1375944695
1 ^3B3u -192.6331316688
2 ^3B3u -192.2871728821
3 ^3B3u -192.2610944438
1 ^1B2u -192.6174830068
2 ^1B2u -192.2369795924
3 ^1B2u -192.1375944694
1 ^3B2u -192.6331315390
2 ^3B2u -192.2871728845
3 ^3B2u -192.2401314972
1 ^1B1g -192.2829141699
2 ^1B1g -192.2766958742
3 ^1B1g -192.2591574055
1 ^3B1g -192.3055361591
2 ^3B1g -192.2964467247
3 ^3B1g -192.2752802183
1 ^1B1u -192.6519419202
2 ^1B1u -192.6208677627
3 ^1B1u -192.1091745884
1 ^3B1u -192.6848487883
2 ^3B1u -192.6633831448
3 ^3B1u -192.1600011098
1 ^1B2g -192.6267156340
2 ^1B2g -192.4707087560
3 ^1B2g -192.1840371150
1 ^3B2g -192.6469255512
2 ^3B2g -192.4762142638
3 ^3B2g -192.2076896007
1 ^1B3g -192.6267156397
2 ^1B3g -192.4707087578
3 ^1B3g -192.1840374594
1 ^3B3g -192.6469255520
2 ^3B3g -192.4762142637
3 ^3B3g -192.2076896007
1 ^1Au -192.6519419202
2 ^1Au -192.6465009150
3 ^1Au -192.1569233506
1 ^3Au -192.6633831455
2 ^3Au -192.6453142720
3 ^3Au -192.1893388753
Total SCF energy: -192.2530105545
Total RSTAR energy: -192.7901584404
Total CC3 energy: -192.8038874313
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3304324 | 8.99152 | 72521.523 | 0.02 |
| ^1Ag | 2 | 0.3336798 | 9.07989 | 73234.255 | 0.67 |
| ^1Ag | 3 | 0.3795900 | 10.32917 | 83310.385 | 0.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3437968 | 9.35519 | 75454.669 | 5.22 |
| ^3Ag | 2 | 0.3460949 | 9.41772 | 75959.060 | 0.78 |
| ^3Ag | 3 | 0.3749808 | 10.20375 | 82298.782 | 8.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1703493 | 4.63544 | 37387.347 | 93.49 |
| ^1B3u | 2 | 0.3427880 | 9.32774 | 75233.269 | 0.39 |
| ^1B3u | 3 | 0.4516024 | 12.28873 | 99115.273 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1565018 | 4.25863 | 34348.185 | 98.19 |
| ^3B3u | 2 | 0.3145558 | 8.55950 | 69037.013 | 0.14 |
| ^3B3u | 3 | 0.3417083 | 9.29836 | 74996.297 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1703493 | 4.63544 | 37387.347 | 93.49 |
| ^1B2u | 2 | 0.3427880 | 9.32774 | 75233.269 | 0.39 |
| ^1B2u | 3 | 0.4516024 | 12.28873 | 99115.273 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1565019 | 4.25863 | 34348.186 | 98.19 |
| ^3B2u | 2 | 0.3145560 | 8.55950 | 69037.063 | 0.14 |
| ^3B2u | 3 | 0.3514927 | 9.56460 | 77143.739 | 1.48 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3336796 | 9.07988 | 73234.198 | 0.36 |
| ^1B1g | 2 | 0.4019369 | 10.93726 | 88214.955 | 3.56 |
| ^1B1g | 3 | 0.4278420 | 11.64217 | 93900.468 | 3.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2965218 | 8.06877 | 65079.015 | 0.60 |
| ^3B1g | 2 | 0.3460950 | 9.41772 | 75959.066 | 0.78 |
| ^3B1g | 3 | 0.3749807 | 10.20374 | 82298.750 | 8.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1383431 | 3.76451 | 30362.806 | 95.34 |
| ^1B1u | 2 | 0.1680826 | 4.57376 | 36889.866 | 94.77 |
| ^1B1u | 3 | 0.4429675 | 12.05376 | 97220.117 | 0.16 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1077573 | 2.93223 | 23649.995 | 98.98 |
| ^3B1u | 2 | 0.1284004 | 3.49395 | 28180.624 | 98.85 |
| ^3B1u | 3 | 0.3976359 | 10.82022 | 87270.992 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1610218 | 4.38163 | 35340.205 | 94.27 |
| ^1B2g | 2 | 0.3130195 | 8.51769 | 68699.834 | 91.61 |
| ^1B2g | 3 | 0.3900933 | 10.61498 | 85615.578 | 3.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1430643 | 3.89298 | 31398.977 | 98.68 |
| ^3B2g | 2 | 0.3072861 | 8.36168 | 67441.499 | 96.14 |
| ^3B2g | 3 | 0.3748276 | 10.19958 | 82265.139 | 3.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1610218 | 4.38163 | 35340.205 | 94.27 |
| ^1B3g | 2 | 0.3130195 | 8.51769 | 68699.834 | 91.61 |
| ^1B3g | 3 | 0.3900933 | 10.61498 | 85615.578 | 3.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1430643 | 3.89298 | 31398.977 | 98.68 |
| ^3B3g | 2 | 0.3072861 | 8.36168 | 67441.499 | 96.14 |
| ^3B3g | 3 | 0.3748276 | 10.19958 | 82265.139 | 3.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1383454 | 3.76457 | 30363.308 | 95.34 |
| ^1Au | 2 | 0.1441375 | 3.92218 | 31634.534 | 95.79 |
| ^1Au | 3 | 0.3934587 | 10.70656 | 86354.202 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1284015 | 3.49398 | 28180.862 | 98.85 |
| ^3Au | 2 | 0.1450320 | 3.94652 | 31830.836 | 98.61 |
| ^3Au | 3 | 0.3756907 | 10.22306 | 82454.575 | 0.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.4734550558
2 ^1Ag -192.4702076125
3 ^1Ag -192.4242973824
1 ^3Ag -192.4600906589
2 ^3Ag -192.4577924831
3 ^3Ag -192.4289065859
1 ^1B3u -192.6335381420
2 ^1B3u -192.4610994317
3 ^1B3u -192.3522850162
1 ^3B3u -192.6473855830
2 ^3B3u -192.4893316509
3 ^3B3u -192.4621791542
1 ^1B2u -192.6335381420
2 ^1B2u -192.4610994317
3 ^1B2u -192.3522850162
1 ^3B2u -192.6473855794
2 ^3B2u -192.4893314237
3 ^3B2u -192.4523946908
1 ^1B1g -192.4702078679
2 ^1B1g -192.4019505193
3 ^1B1g -192.3760454157
1 ^3B1g -192.5073656180
2 ^3B1g -192.4577924566
3 ^3B1g -192.4289067312
1 ^1B1u -192.6655443075
2 ^1B1u -192.6358048324
3 ^1B1u -192.3609199806
1 ^3B1u -192.6961301234
2 ^3B1u -192.6754870599
3 ^3B1u -192.4062515303
1 ^1B2g -192.6428656059
2 ^1B2g -192.4908679518
3 ^1B2g -192.4137941519
1 ^3B2g -192.6608231629
2 ^3B2g -192.4966013483
3 ^3B2g -192.4290598756
1 ^1B3g -192.6428656059
2 ^1B3g -192.4908679518
3 ^1B3g -192.4137941518
1 ^3B3g -192.6608231629
2 ^3B3g -192.4966013485
3 ^3B3g -192.4290598755
1 ^1Au -192.6655420192
2 ^1Au -192.6597498890
3 ^1Au -192.4104287327
1 ^3Au -192.6754859764
2 ^3Au -192.6588554687
3 ^3Au -192.4281967416
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 148198.024 37149.092
Date and time (Linux) : Thu Jan 23 06:23:46 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 41 hours 10 minutes 2 seconds
Total wall time used in DALTON: 10 hours 19 minutes 10 seconds
Date and time (Linux) : Thu Jan 23 06:23:46 2020
Host name : nazare089.cluster
Reference in New Issue Copy Permalink