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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:04:09 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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 0.60000000 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 0.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
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: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.830468 0.000000 1.000000 0.000000
IC 3.830468 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131936.62 MHz ( 4.400932 cm-1)
@ Nuclear repulsion energy : 67.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.58 seconds
Total CPU time used in HERMIT: 2.79 seconds
Total wall time used in HERMIT: 0.72 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
-26.603910 -2.313174 -0.553346
Huckel EHT eigenvalues for symmetry : 2
-1.010357
Huckel EHT eigenvalues for symmetry : 3
-1.010357
Huckel EHT eigenvalues for symmetry : 5
-26.486882 -1.226376 -0.186712
Huckel EHT eigenvalues for symmetry : 6
-0.449643
Huckel EHT eigenvalues for symmetry : 7
-0.449643
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:04:10 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.25 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -193.791010179 8.64D+00 -1.94D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.930293
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -195.357322971 2.31D+00 -1.57D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.917369
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -195.514691361 8.75D-01 -1.57D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.941798
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -195.536120361 1.20D-01 -2.14D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934311
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -195.537309515 2.97D-02 -1.19D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.935111
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -195.537359683 3.50D-03 -5.02D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934913
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -195.537360476 6.62D-04 -7.93D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934932
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -195.537360489 3.14D-05 -1.37D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934927
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -195.537360489 2.51D-06 -3.91D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934927
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -195.537360489 3.00D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -195.537360489267 3.00D-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 -26.55897028 -3.07507649 -1.21406816 0.45746602 0.58326197
1.26482257 1.66838687 1.97754285 2.65962701 4.10873296
4.23017781 5.01021873 5.20368273 5.71401647 8.21727019
10.85020037 11.01442828 12.27027762 12.67069790 14.90739432
15.11926837 15.34160899 15.49628488
2 B3u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611
4.67570019 4.89701079 6.37643189 11.29885292 12.74441169
13.77165400 14.38908445 14.70756315 19.07974127 31.54727486
34.52875235
3 B2u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611
4.67570019 4.89701079 6.37643189 11.29885292 12.74441169
13.77165400 14.38908445 14.70756315 19.07974127 31.54727486
34.52875235
4 B1g 1.26482257 4.23017781 5.20368273 11.01442828 12.67069790
14.90739432 15.34160899 30.70088555
5 B1u -26.51302712 -1.23967691 0.39034881 1.07642653 1.53170480
1.95438823 2.43974202 3.11013763 4.36923088 4.96246345
5.85571446 5.97871661 6.87399335 7.31400599 10.60841563
12.04764842 12.59509588 13.23962502 13.35997944 15.20807985
17.58066123 20.69280944
6 B2g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489
5.09381915 5.81600213 9.10605101 13.28657748 14.29850113
14.76845523 15.99354901 17.00691135 24.69883395 31.99582962
39.38515503
7 B3g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489
5.09381915 5.81600213 9.10605101 13.28657748 14.29850113
14.76845523 15.99354901 17.00691135 24.69883395 31.99582962
39.38515503
8 Au 1.95438823 4.96246345 6.87399335 12.59509588 13.23962502
15.20807985 20.96809010 31.53742032
E(LUMO) : 0.39034881 au (symmetry 5)
- E(HOMO) : -0.22072197 au (symmetry 6)
------------------------------------------
gap : 0.61107078 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.689 0.360
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -195.537360489267
@ Nuclear repulsion: 67.500000000000
@ Electronic energy: -263.037360489267
@ Final gradient norm: 0.000000299590
Date and time (Linux) : Wed Jan 22 20:04:11 2020
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7076 -0.0200 0.0025 0.0813 0.0277 0.0000 0.0983
2 F :s 0.0136 0.7281 0.2493 0.0832 0.0112 0.0000 0.6255
3 F :s 0.0016 -0.0073 -0.0125 -0.7604 -0.7535 0.0000 -2.2118
4 F :s -0.0027 -0.1981 0.1209 0.1288 -0.1391 0.0000 0.1966
5 F :s -0.0041 -0.1744 0.1561 2.7792 0.8287 -0.0000 1.9921
6 F :pz -0.0262 -0.5712 0.7463 -0.2220 0.0887 -0.0000 -0.2427
7 F :pz 0.0097 0.0142 -0.0130 0.2067 -0.0815 -0.0000 -0.0475
8 F :pz 0.0151 0.2314 -0.1447 -0.9446 0.4804 0.0000 0.5416
9 F :pz 0.0063 0.1322 -0.1229 0.4793 -2.1037 0.0000 -1.8955
10 F :dxx -0.0009 -0.0026 0.0038 -0.0295 -0.0135 -0.0088 -0.0516
11 F :dyy -0.0009 -0.0026 0.0038 -0.0295 -0.0135 0.0088 -0.0516
12 F :dzz 0.0013 0.0125 -0.0115 -0.0298 -0.0058 -0.0000 0.0073
13 F :dxx -0.0003 -0.0095 0.0077 -0.0569 -0.0334 -0.0212 -0.1314
14 F :dyy -0.0003 -0.0095 0.0077 -0.0569 -0.0334 0.0212 -0.1314
15 F :dzz -0.0045 0.0134 -0.0058 -0.0487 -0.0926 -0.0000 -0.2066
16 F :dxx -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 -0.2815 -0.9995
17 F :dyy -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 0.2815 -0.9995
18 F :dzz -0.0006 0.0032 -0.0203 -0.5769 0.0983 -0.0000 0.5623
21 F :fzzz -0.0004 -0.0033 0.0019 0.0050 -0.0057 -0.0000 -0.0120
22 F :fxxz -0.0005 -0.0058 0.0011 0.1027 -0.0589 0.0019 -0.0519
23 F :fyyz -0.0005 -0.0058 0.0011 0.1027 -0.0589 -0.0019 -0.0519
24 F :fzzz -0.0003 -0.0094 0.0043 0.1123 -0.1452 -0.0000 -0.3180
25 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 0.0050 -0.0220
26 F :g500 -0.0002 0.0008 -0.0003 -0.0186 -0.0150 0.0000 -0.0440
27 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 0.0019 -0.0190
28 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 -0.0050 -0.0220
29 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 -0.0019 -0.0190
30 F :g500 0.0003 0.0011 -0.0018 -0.0106 0.0065 -0.0000 0.0188
Orbital 8 9 10 11 12 13
1 F :s 0.2002 0.0143 0.1646 -0.0000 0.3525 0.0000
2 F :s 1.1393 0.0871 0.3732 -0.0000 0.7602 0.0000
3 F :s -1.4412 1.2763 -5.1628 -0.0000 -3.6845 0.0000
4 F :s 3.1232 6.7403 5.7613 -0.0000 8.0883 -0.0000
5 F :s 2.6672 -0.8854 1.6313 0.0000 2.2709 -0.0000
6 F :pz 0.4203 -0.2604 0.1887 0.0000 -0.3899 -0.0000
7 F :pz 0.2481 -3.8808 -1.1892 0.0000 0.0701 -0.0000
8 F :pz -1.1108 16.8749 5.3621 -0.0000 -0.8760 0.0000
9 F :pz 0.6092 0.8219 -1.3742 -0.0000 0.4750 0.0000
10 F :dxx -0.0591 0.0021 -0.0820 -0.0382 -0.1411 0.0547
11 F :dyy -0.0591 0.0021 -0.0820 0.0382 -0.1411 -0.0547
12 F :dzz -0.0839 -0.0330 -0.0497 0.0000 -0.1700 -0.0000
13 F :dxx -0.1247 -0.0289 -0.2814 -0.0556 -0.3454 0.0185
14 F :dyy -0.1247 -0.0289 -0.2814 0.0556 -0.3454 -0.0185
15 F :dzz -0.0606 0.1712 -0.5979 0.0000 -0.2067 0.0000
16 F :dxx -0.8370 0.7326 -1.0695 0.1951 -1.0430 -0.1160
17 F :dyy -0.8370 0.7326 -1.0695 -0.1951 -1.0430 0.1160
18 F :dzz -1.7626 -3.8138 -0.1252 0.0000 -1.8813 -0.0000
19 F :fxxz 0.0090 -0.0452 -0.0474 -0.0108 0.0227 -0.0308
20 F :fyyz 0.0090 -0.0452 -0.0474 0.0108 0.0227 0.0308
21 F :fzzz 0.0142 -0.0139 -0.0339 -0.0000 0.0358 -0.0000
22 F :fxxz 0.1579 -1.5411 -0.6417 0.1954 0.2166 0.3033
23 F :fyyz 0.1579 -1.5411 -0.6417 -0.1954 0.2166 -0.3033
24 F :fzzz 0.2869 -1.0215 -1.1393 0.0000 0.5175 -0.0000
25 F :g500 -0.0191 0.0053 -0.0474 -0.0243 -0.0459 0.0373
26 F :g500 -0.0382 0.0105 -0.0949 -0.0000 -0.0917 0.0000
27 F :g500 -0.0477 -0.0077 -0.0401 -0.0201 -0.1089 0.0348
28 F :g500 -0.0191 0.0053 -0.0474 0.0243 -0.0459 -0.0373
29 F :g500 -0.0477 -0.0077 -0.0401 0.0201 -0.1089 -0.0348
30 F :g500 -0.0393 -0.0683 0.0240 0.0000 -0.0870 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938
2 F :px -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739
3 F :px -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105
4 F :px -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514
5 F :dxz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168
6 F :dxz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458
7 F :dxz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853
8 F :fxxx -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600
9 F :fxyy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600
10 F :fxzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822
11 F :fxxx 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706
12 F :fxyy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706
13 F :fxzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635
14 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247
15 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247
16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190
Orbital 8 9 10 11
1 F :px -0.1476 0.0000 -0.4873 3.1752
2 F :px -1.3149 -0.0000 0.6134 -2.5130
3 F :px 0.5391 -0.0000 1.8025 -2.9358
4 F :px 0.0634 -0.0000 -0.0155 -0.6478
5 F :dxz -0.1149 0.0000 0.0983 -0.3112
6 F :dxz 0.6597 0.0000 1.0550 3.0008
7 F :dxz -0.9359 0.0000 0.4789 -0.6560
8 F :fxxx 0.0221 0.0263 0.0035 0.0661
9 F :fxyy 0.0221 -0.0788 0.0035 0.0661
10 F :fxzz -0.0433 -0.0000 -0.0591 -0.2717
11 F :fxxx -0.3056 -0.0328 -0.1773 0.0958
12 F :fxyy -0.3056 0.0985 -0.1773 0.0958
13 F :fxzz 0.9976 0.0000 -0.5516 1.0608
14 F :g500 -0.0411 -0.1189 -0.2947 -0.2189
15 F :g500 -0.0411 0.3568 -0.2947 -0.2189
16 F :g500 -0.1308 0.0000 0.0387 -0.5741
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938
2 F :py -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739
3 F :py -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105
4 F :py -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514
5 F :dyz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168
6 F :dyz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458
7 F :dyz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853
8 F :fxxy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600
9 F :fyyy -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600
10 F :fyzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822
11 F :fxxy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706
12 F :fyyy 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706
13 F :fyzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635
14 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247
15 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247
16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190
Orbital 8 9 10 11
1 F :py -0.1476 0.0000 -0.4873 3.1752
2 F :py -1.3149 -0.0000 0.6134 -2.5130
3 F :py 0.5391 0.0000 1.8025 -2.9358
4 F :py 0.0634 -0.0000 -0.0155 -0.6478
5 F :dyz -0.1149 0.0000 0.0983 -0.3112
6 F :dyz 0.6597 0.0000 1.0550 3.0008
7 F :dyz -0.9359 0.0000 0.4789 -0.6560
8 F :fxxy 0.0221 -0.0788 0.0035 0.0661
9 F :fyyy 0.0221 0.0263 0.0035 0.0661
10 F :fyzz -0.0433 -0.0000 -0.0591 -0.2717
11 F :fxxy -0.3056 0.0985 -0.1773 0.0958
12 F :fyyy -0.3056 -0.0328 -0.1773 0.0958
13 F :fyzz 0.9976 0.0000 -0.5516 1.0608
14 F :g500 -0.0411 0.3568 -0.2947 -0.2189
15 F :g500 -0.0411 -0.1189 -0.2947 -0.2189
16 F :g500 -0.1308 0.0000 0.0387 -0.5741
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0177 0.0765 0.1094 -0.0000 -0.0031 -0.1531 -0.1454
2 F :dxy 0.0424 0.1111 0.0369 0.0000 0.8737 3.3426 2.4154
3 F :dxy 0.5629 -0.3901 -0.2319 -0.0000 0.1392 0.0533 -0.0313
4 F :fxyz -0.0064 0.0216 -0.0615 0.0000 -0.3919 0.4419 -0.5454
5 F :fxyz -0.0038 -0.3908 0.6067 -0.0000 0.1353 -0.2742 0.3449
6 F :g500 -0.0100 0.0487 0.0746 -0.1879 -0.1884 -0.4378 -0.1891
7 F :g500 -0.0100 0.0487 0.0746 0.1879 -0.1884 -0.4378 -0.1891
8 F :g500 -0.0038 0.0401 0.0695 -0.0000 0.1446 -0.3491 -0.7103
Orbital 8
1 F :dxy -3.7640
2 F :dxy 15.2773
3 F :dxy -0.4262
4 F :fxyz -0.0113
5 F :fxyz 0.0128
6 F :g500 -1.6325
7 F :g500 -1.6325
8 F :g500 -1.6291
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7096 -0.0015 -0.0418 0.0978 -0.0346 -0.0000 -0.1443
2 F :s 0.0109 0.6075 -0.3398 0.1869 0.1536 -0.0000 -0.6467
3 F :s -0.0015 0.0028 0.3537 -2.0384 -0.2699 0.0000 3.3141
4 F :s 0.0149 -0.0386 -7.0649 -24.4364 -39.4266 0.0000 45.5278
5 F :s -0.0061 0.1760 -14.8258 36.9630 -5.4673 -0.0000 -31.7511
6 F :pz -0.0237 0.3869 -0.1123 -0.1682 0.0139 0.0000 -0.6114
7 F :pz 0.0192 -0.0078 -0.2197 -1.0309 -1.3506 0.0000 2.3614
8 F :pz -0.0098 -0.0273 6.2063 16.5987 30.4265 -0.0000 -36.5834
9 F :pz 0.0060 -0.0699 4.2419 -6.5069 2.2785 0.0000 4.6058
10 F :dxx -0.0009 0.0027 0.0162 -0.0348 0.0305 -0.0055 0.0495
11 F :dyy -0.0009 0.0027 0.0162 -0.0348 0.0305 0.0055 0.0495
12 F :dzz 0.0005 -0.0016 0.0130 -0.0480 -0.0073 -0.0000 0.0710
13 F :dxx -0.0002 0.0037 0.0472 -0.0981 0.0917 -0.0469 0.1683
14 F :dyy -0.0002 0.0037 0.0472 -0.0981 0.0917 0.0469 0.1683
15 F :dzz -0.0058 0.0022 -0.1342 -0.5364 -0.7462 0.0000 0.9723
16 F :dxx 0.0013 0.0072 0.2749 -2.8610 -1.1657 -0.7663 4.6682
17 F :dyy 0.0013 0.0072 0.2749 -2.8610 -1.1657 0.7663 4.6682
18 F :dzz 0.0029 -0.0166 -0.7152 -4.9595 -5.8867 0.0000 8.5784
19 F :fxxz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 -0.0012 0.0378
20 F :fyyz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 0.0012 0.0378
21 F :fzzz -0.0003 0.0002 0.0043 0.0001 0.0110 -0.0000 0.0084
22 F :fxxz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 0.1576 1.6841
23 F :fyyz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 -0.1576 1.6841
24 F :fzzz 0.0015 0.0030 -0.1571 -0.5967 -0.8592 0.0000 1.3676
25 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 0.0060 0.0097
26 F :g500 -0.0002 0.0008 0.0143 -0.0201 0.0308 -0.0000 0.0194
27 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 -0.0170 0.0762
28 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 -0.0060 0.0097
29 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 0.0170 0.0762
30 F :g500 0.0003 -0.0005 0.0025 -0.0256 -0.0144 0.0000 0.0511
Orbital 8 9 10 11 12
1 F :s -0.1977 -0.1213 -0.0000 -0.0703 0.3524
2 F :s -1.3058 -0.5472 -0.0000 -0.1411 0.5999
3 F :s 2.2796 4.3242 0.0000 6.4011 -7.8754
4 F :s -40.7409 82.0421 -0.0000 -26.8668 18.6656
5 F :s -20.9261 -18.4231 -0.0000 -0.9878 27.2311
6 F :pz 0.3118 1.0701 -0.0000 0.0357 0.3454
7 F :pz -1.0667 5.8467 -0.0000 -3.3064 -1.5486
8 F :pz 30.5048 -76.6751 0.0000 17.4115 -1.3830
9 F :pz 4.0980 1.4233 0.0000 0.2023 -4.3334
10 F :dxx 0.0694 0.0097 -0.0209 0.0705 -0.1840
11 F :dyy 0.0694 0.0097 0.0209 0.0705 -0.1840
12 F :dzz 0.0622 0.1399 0.0000 -0.1139 -0.1699
13 F :dxx 0.2324 0.1213 -0.0015 0.1292 -0.7067
14 F :dyy 0.2324 0.1213 0.0015 0.1292 -0.7067
15 F :dzz -0.4073 1.8321 -0.0000 2.3832 -0.3956
16 F :dxx 0.8046 5.7349 0.8223 -0.4847 -3.8375
17 F :dyy 0.8046 5.7349 -0.8223 -0.4847 -3.8375
18 F :dzz -3.8171 13.6645 -0.0000 -1.7383 -2.2989
19 F :fxxz -0.0251 0.0830 -0.0016 0.0078 0.0014
20 F :fyyz -0.0251 0.0830 0.0016 0.0078 0.0014
21 F :fzzz 0.0096 0.0239 -0.0000 -0.1381 -0.0482
22 F :fxxz -1.0323 3.8722 -0.7341 0.0861 -0.4383
23 F :fyyz -1.0323 3.8722 0.7341 0.0861 -0.4383
24 F :fzzz -0.7272 3.1847 -0.0000 -1.1358 -0.7392
25 F :g500 0.0360 -0.0128 -0.0133 0.0548 -0.0690
26 F :g500 0.0720 -0.0256 0.0000 0.1095 -0.1381
27 F :g500 0.0507 0.1271 0.0694 -0.1841 -0.1949
28 F :g500 0.0360 -0.0128 0.0133 0.0548 -0.0690
29 F :g500 0.0507 0.1271 -0.0694 -0.1841 -0.1949
30 F :g500 0.0062 0.1027 -0.0000 -0.0953 -0.0758
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7388 -0.4640 -0.5202 -0.3199 0.7956 0.0000 0.3725
2 F :px 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928
3 F :px 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212
4 F :px 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485
5 F :dxz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165
6 F :dxz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197
7 F :dxz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149
8 F :fxxx 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677
9 F :fxyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677
10 F :fxzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084
11 F :fxxx 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198
12 F :fxyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198
13 F :fxzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559
14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054
15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054
16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745
Orbital 8 9 10 11
1 F :px -0.7536 1.8635 -0.0000 3.7594
2 F :px -2.3361 0.7469 0.0000 -1.6233
3 F :px -0.5453 -0.3413 -0.0000 -9.2776
4 F :px -0.8317 -0.0696 0.0000 -0.9510
5 F :dxz 0.3698 0.2750 -0.0000 -0.1180
6 F :dxz 1.2117 -3.4953 0.0000 2.5573
7 F :dxz 2.6100 -1.0510 0.0000 1.6851
8 F :fxxx -0.0341 0.0215 0.0698 -0.0538
9 F :fxyy -0.0341 0.0215 -0.2095 -0.0538
10 F :fxzz -0.0912 0.3953 -0.0000 0.1513
11 F :fxxx -0.4963 0.1749 -0.1311 0.7499
12 F :fxyy -0.4963 0.1749 0.3932 0.7499
13 F :fxzz -1.8498 0.9112 0.0000 0.0852
14 F :g500 0.2140 0.4101 0.1944 -0.2967
15 F :g500 0.2140 0.4101 -0.5831 -0.2967
16 F :g500 0.2842 -0.1883 -0.0000 -0.0891
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7388 -0.4640 -0.5202 -0.3199 0.7956 -0.0000 0.3725
2 F :py 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928
3 F :py 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212
4 F :py 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485
5 F :dyz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165
6 F :dyz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197
7 F :dyz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149
8 F :fxxy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677
9 F :fyyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677
10 F :fyzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084
11 F :fxxy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198
12 F :fyyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198
13 F :fyzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559
14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054
15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054
16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745
Orbital 8 9 10 11
1 F :py -0.7536 1.8635 -0.0000 3.7594
2 F :py -2.3361 0.7469 0.0000 -1.6233
3 F :py -0.5453 -0.3413 -0.0000 -9.2776
4 F :py -0.8317 -0.0696 0.0000 -0.9510
5 F :dyz 0.3698 0.2750 -0.0000 -0.1180
6 F :dyz 1.2117 -3.4953 0.0000 2.5573
7 F :dyz 2.6100 -1.0510 0.0000 1.6851
8 F :fxxy -0.0341 0.0215 -0.2095 -0.0538
9 F :fyyy -0.0341 0.0215 0.0698 -0.0538
10 F :fyzz -0.0912 0.3953 -0.0000 0.1513
11 F :fxxy -0.4963 0.1749 0.3932 0.7499
12 F :fyyy -0.4963 0.1749 -0.1311 0.7499
13 F :fyzz -1.8498 0.9112 0.0000 0.0852
14 F :g500 0.2140 0.4101 -0.5831 -0.2967
15 F :g500 0.2140 0.4101 0.1944 -0.2967
16 F :g500 0.2842 -0.1883 -0.0000 -0.0891
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0110 0.0418 0.2428 0.0000 -0.0548 -0.3137 -0.1103
2 F :dxy 0.0938 0.0031 0.0208 0.0000 -1.5540 4.0584 -0.3384
3 F :dxy 1.5325 -1.6446 0.8256 0.0000 -1.0163 -0.3520 -0.4168
4 F :fxyz 0.0024 0.0031 -0.0007 -0.0000 -0.0486 -0.0766 1.2865
5 F :fxyz -0.3152 1.4683 -1.7249 -0.0000 1.6351 0.8558 0.9616
6 F :g500 -0.0119 0.0267 0.1478 -0.2255 0.1479 -0.5533 -0.0232
7 F :g500 -0.0119 0.0267 0.1478 0.2255 0.1479 -0.5533 -0.0232
8 F :g500 0.0340 -0.1388 0.2653 -0.0000 -0.7197 -0.8026 -0.8856
Orbital 8
1 F :dxy -3.8026
2 F :dxy 15.3525
3 F :dxy -0.4358
4 F :fxyz -0.0207
5 F :fxyz -0.1340
6 F :g500 -1.6242
7 F :g500 -1.6242
8 F :g500 -1.5737
Total CPU time used in SIRIUS : 0.71 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Wed Jan 22 20:04:11 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5590
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.5130
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 : -196.0713880864277598
Iter. 1: Coupled cluster CC2 energy : -196.0713440587215928
Iter. 2: Coupled cluster CC2 energy : -196.0730895896853383
Iter. 3: Coupled cluster CC2 energy : -196.0733381047536739
Iter. 4: Coupled cluster CC2 energy : -196.0732842830729226
Iter. 5: Coupled cluster CC2 energy : -196.0732804724037521
Iter. 6: Coupled cluster CC2 energy : -196.0732816319068945
Iter. 7: Coupled cluster CC2 energy : -196.0732816292057521
CC2 energy converged to within 0.10D-07 is -196.073281629206
Final 2-norm of the CC vector function: 6.13058322D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.5373604893
Total MP2 energy: -196.0713880864
Total CC2 energy: -196.0732816292
+--------------------------------------------+
! 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 0.5894572248 16.0399470201
2 0.6984487553 19.0057574322
3 1.1912147751 32.4146029230
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.483824404378055
@@ 1 2 -195.374832873876954
@@ 1 3 -194.882066854063623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8074 %
Double Excitation Contribution : 2.1926 %
||T1||/||T2|| : 6.6790
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 | | 0.697998 |
| 7 7 | 1 1 | 128 | | -0.697995 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059400 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.059399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3356 %
Double Excitation Contribution : 3.6644 %
||T1||/||T2|| : 5.1273
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 | | 0.685574 |
| 7 7 | 1 1 | 128 | | 0.685573 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.065852 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.109244 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.065852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5272 %
Double Excitation Contribution : 18.4728 %
||T1||/||T2|| : 2.1008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.293675 |
| 5 5 | 1 1 | 85 | | 0.834278 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.263705 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.263701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.180585
Printed all double excitations greater than 0.085960
--------------------------
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 0.5484055829 14.9228750194
2 0.5700851932 15.5128072234
3 1.1296119511 30.7383048085
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.524876046298630
@@ 1 2 -195.503196436047261
@@ 1 3 -194.943669678145454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3200 %
Double Excitation Contribution (+/-): 0.3725 % / 0.3075 %
||T1||/||T2|| : 12.0854
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 | | 0.699276 |
| 7 7 | 1 1 | 128 | | 0.699276 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.042334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2059 %
Double Excitation Contribution (+/-): 0.2063 % / 0.5878 %
||T1||/||T2|| : 11.1771
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 | | 0.702017 |
| 7 7 | 1 1 | 128 | | -0.702017 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.048445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6336 %
Double Excitation Contribution (+/-): 0.4106 % / 0.9558 %
||T1||/||T2|| : 8.4961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.742932 |
| 5 5 | 1 1 | 85 | | -0.635975 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.031881 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.031881 |
| 6 5 6 5 | 1 1 1 1 | 113 85 | (-) 6413 | 0.031101 |
| 7 5 7 5 | 1 1 1 1 | 128 85 | (-) 8213 | 0.031101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023379
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2742242984 7.4620227442
2 0.9223264303 25.0977788616
3 1.1911122146 32.4118121084
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.799057330777288
@@ 2 2 -195.150955198915142
@@ 2 3 -194.882169414615902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9815 %
Double Excitation Contribution : 4.0185 %
||T1||/||T2|| : 4.8872
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 | | 0.976926 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.093729 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.112806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9361 %
Double Excitation Contribution : 4.0639 %
||T1||/||T2|| : 4.8587
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 | | 0.975923 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.103429 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.081567 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.050764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8630 %
Double Excitation Contribution : 5.1370 %
||T1||/||T2|| : 4.2973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.966483 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | -0.089143 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | -0.084839 |
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057715 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.051851 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.051102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045330
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2619941636 7.1292238463
2 0.9005838595 24.5061334154
3 1.1803233988 32.1182334978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.811287465611287
@@ 2 2 -195.172697769658157
@@ 2 3 -194.892958230366048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7200 %
Double Excitation Contribution (+/-): 0.3991 % / 0.8809 %
||T1||/||T2|| : 8.7821
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 | | 0.988434 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.040047 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.046751 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.048472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7916 %
Double Excitation Contribution (+/-): 0.3747 % / 0.8337 %
||T1||/||T2|| : 9.0418
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 | | 0.985176 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.040564 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.032379 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.040320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3050 %
Double Excitation Contribution (+/-): 0.4809 % / 1.2141 %
||T1||/||T2|| : 7.6156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.976673 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | 0.031656 |
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.045522 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | 0.034957 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.042363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026038
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2742239355 7.4620128674
2 0.9223266819 25.0977857087
3 1.1911130256 32.4118341777
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.799057693745453
@@ 3 2 -195.150954947290444
@@ 3 3 -194.882168603584489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9815 %
Double Excitation Contribution : 4.0185 %
||T1||/||T2|| : 4.8872
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 | | 0.976926 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.093730 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.112805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9359 %
Double Excitation Contribution : 4.0641 %
||T1||/||T2|| : 4.8586
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 | | 0.975923 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.103432 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.081569 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.050770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8633 %
Double Excitation Contribution : 5.1367 %
||T1||/||T2|| : 4.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.966482 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | -0.084834 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | -0.089136 |
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057716 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.051849 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.051099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194796
Printed all double excitations greater than 0.045328
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2619939818 7.1292188987
2 0.9005841679 24.5061418059
3 1.1803210106 32.1181685095
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.811287647433232
@@ 3 2 -195.172697461315892
@@ 3 3 -194.892960618641894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7200 %
Double Excitation Contribution (+/-): 0.3991 % / 0.8809 %
||T1||/||T2|| : 8.7822
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 | | 0.988434 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.046750 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.048472 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.040047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7916 %
Double Excitation Contribution (+/-): 0.3747 % / 0.8337 %
||T1||/||T2|| : 9.0419
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 | | 0.985176 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.040565 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.040321 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.032380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3049 %
Double Excitation Contribution (+/-): 0.4809 % / 1.2142 %
||T1||/||T2|| : 7.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.976675 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | 0.034957 |
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.042364 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | 0.031657 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.045523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026039
*******************************************************************************
--------------------------
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 0.5869384728 15.9714082918
2 0.5894567947 16.0399353157
3 1.2223611623 33.2621392296
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.486343156374687
@@ 4 2 -195.483824834506549
@@ 4 3 -194.850920466945610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3385 %
Double Excitation Contribution : 2.6615 %
||T1||/||T2|| : 6.0476
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 | | -0.695991 |
| 7 6 | 1 1 | 55 | | 0.695991 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053876 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053876 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.053876 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197321
Printed all double excitations greater than 0.032628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9441 %
Double Excitation Contribution : 3.0559 %
||T1||/||T2|| : 5.6324
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 | | 0.694910 |
| 7 6 | 1 1 | 55 | | 0.694910 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.061909 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.056367 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.061909 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.056367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0472 %
Double Excitation Contribution : 99.9528 %
||T1||/||T2|| : 0.0217
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 | | 0.014194 |
| 6 7 | 3 1 | 72 | | 0.005170 |
| 7 6 | 1 1 | 55 | | 0.014194 |
| 7 6 | 3 1 | 57 | | 0.005170 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.999731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004347
Printed all double excitations greater than 0.199953
*******************************************************************************
--------------------------
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 0.5700859401 15.5128275492
2 0.5863444648 15.9552445115
3 1.2223594670 33.2620930997
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.503195689090745
@@ 4 2 -195.486937164388110
@@ 4 3 -194.850922162187828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2059 %
Double Excitation Contribution (+/-): 0.2063 % / 0.5878 %
||T1||/||T2|| : 11.1774
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 | | 0.702018 |
| 7 6 | 1 1 | 55 | | 0.702018 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025609 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022835 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025609 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0778 %
Double Excitation Contribution (+/-): 0.2150 % / 0.7072 %
||T1||/||T2|| : 10.3650
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 | | 0.702228 |
| 7 6 | 1 1 | 55 | | -0.702228 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029975 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024376 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.029975 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1889 %
Double Excitation Contribution (+/-): 0.0005 % / 99.8106 %
||T1||/||T2|| : 0.0435
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 | | -0.028272 |
| 6 7 | 3 1 | 72 | | -0.010390 |
| 7 6 | 1 1 | 55 | | 0.028272 |
| 7 6 | 3 1 | 57 | | 0.010390 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.999025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008693
Printed all double excitations greater than 0.199811
*******************************************************************************
--------------------------
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 0.2783574637 7.5744918920
2 0.2992437407 8.1428364015
3 1.1662068966 31.7341039305
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.794924165523042
@@ 5 2 -195.774037888474425
@@ 5 3 -194.907074732650244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8319 %
Double Excitation Contribution : 3.1681 %
||T1||/||T2|| : 5.5285
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 | | 0.694437 |
| 3 7 | 1 1 | 129 | | -0.694436 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046703 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.074273 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046702 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4269 %
Double Excitation Contribution : 3.5731 %
||T1||/||T2|| : 5.1949
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 | | 0.693242 |
| 3 7 | 1 1 | 129 | | 0.693241 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.060669 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.075870 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.060668 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.075871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4307 %
Double Excitation Contribution : 6.5693 %
||T1||/||T2|| : 3.7713
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 | | 0.310509 |
| 5 1 | 1 2 | 29 | | 0.898788 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.052435 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.094532 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.094532 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.054880 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.086415 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.086420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193319
Printed all double excitations greater than 0.051261
*******************************************************************************
--------------------------
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 0.2506544930 6.8206557143
2 0.2693240053 7.3286789848
3 1.1263446208 30.6493962299
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.822627136156768
@@ 5 2 -195.803957623920837
@@ 5 3 -194.946937008387579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0934 %
Double Excitation Contribution (+/-): 0.3123 % / 0.5943 %
||T1||/||T2|| : 10.4548
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 | | 0.700303 |
| 3 7 | 1 1 | 129 | | 0.700301 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.025485 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022935 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026913 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022934 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026913 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.025485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0118 %
Double Excitation Contribution (+/-): 0.2846 % / 0.7036 %
||T1||/||T2|| : 10.0097
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 | | 0.701643 |
| 3 7 | 1 1 | 129 | | -0.701637 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021519 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.029697 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027411 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.029697 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027411 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.021519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5191 %
Double Excitation Contribution (+/-): 0.4741 % / 1.0067 %
||T1||/||T2|| : 8.1564
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 | | -0.576149 |
| 5 1 | 1 2 | 29 | | -0.790707 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.031940 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.039704 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.031940 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.039704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024338
*******************************************************************************
--------------------------
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 0.2808522409 7.6423782327
2 0.4181274879 11.3778277218
3 0.9627342197 26.1973307430
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.792429388328145
@@ 6 2 -195.655154141313403
@@ 6 3 -195.110547409553135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8709 %
Double Excitation Contribution : 3.1291 %
||T1||/||T2|| : 5.5640
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 | | 0.964270 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.088150 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.071406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4408 %
Double Excitation Contribution : 3.5592 %
||T1||/||T2|| : 5.2054
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 | | 0.961661 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.095278 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.081191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0548 %
Double Excitation Contribution : 1.9452 %
||T1||/||T2|| : 7.0999
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 | | 0.699714 |
| 4 7 | 1 1 | 109 | | 0.699721 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.029354 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | -0.029350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027894
*******************************************************************************
--------------------------
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 0.2633352316 7.1657161634
2 0.4148675560 11.2891204629
3 0.9426069398 25.6496395991
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.809946397594160
@@ 6 2 -195.658414073193569
@@ 6 3 -195.130674689358955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.2958 % / 0.6652 %
||T1||/||T2|| : 10.1520
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 | | 0.977156 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037865 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.029928 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.035575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8118 %
Double Excitation Contribution (+/-): 0.3667 % / 0.8214 %
||T1||/||T2|| : 9.1193
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 | | 0.976147 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.044729 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.036585 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.040984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4085 %
Double Excitation Contribution (+/-): 0.1792 % / 0.4123 %
||T1||/||T2|| : 12.9634
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 | | 0.701867 |
| 4 7 | 1 1 | 109 | | -0.701867 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.015508 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | -0.015528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015382
*******************************************************************************
--------------------------
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 0.2808522287 7.6423779011
2 0.4181274143 11.3778257183
3 0.9627341142 26.1973278741
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.792429400514209
@@ 7 2 -195.655154214939387
@@ 7 3 -195.110547514985200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8709 %
Double Excitation Contribution : 3.1291 %
||T1||/||T2|| : 5.5640
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 | | 0.964270 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.088151 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.071406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4408 %
Double Excitation Contribution : 3.5592 %
||T1||/||T2|| : 5.2054
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 | | 0.961661 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.081191 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.095278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0546 %
Double Excitation Contribution : 1.9454 %
||T1||/||T2|| : 7.0995
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 | | -0.699716 |
| 4 6 | 1 1 | 82 | | 0.699718 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.029351 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.029350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027896
*******************************************************************************
--------------------------
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 0.2633351728 7.1657145636
2 0.4148680874 11.2891349214
3 0.9426089011 25.6496929676
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.809946456384893
@@ 7 2 -195.658413541853008
@@ 7 3 -195.130672728102525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.2958 % / 0.6652 %
||T1||/||T2|| : 10.1520
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 | | 0.977156 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.029929 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037866 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.035575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8118 %
Double Excitation Contribution (+/-): 0.3667 % / 0.8214 %
||T1||/||T2|| : 9.1193
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 | | 0.976147 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.036586 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.040985 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.044730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4085 %
Double Excitation Contribution (+/-): 0.1792 % / 0.4123 %
||T1||/||T2|| : 12.9639
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 | | 0.701709 |
| 4 6 | 1 1 | 82 | | 0.702023 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.015532 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | 0.015503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015382
*******************************************************************************
--------------------------
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 0.2783573949 7.5744900208
2 0.2838198184 7.7231301259
3 1.2891625258 35.0798968000
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.794924234286242
@@ 8 2 -195.789461810768017
@@ 8 3 -194.784119103356261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8319 %
Double Excitation Contribution : 3.1681 %
||T1||/||T2|| : 5.5285
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 | | 0.694436 |
| 3 6 | 1 1 | 55 | | 0.694437 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.062478 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.058497 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.062478 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.058498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9693 %
Double Excitation Contribution : 3.0307 %
||T1||/||T2|| : 5.6564
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 | | 0.694872 |
| 3 6 | 1 1 | 55 | | -0.694869 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.062711 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.055324 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.062711 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.055324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1173 %
Double Excitation Contribution : 99.8827 %
||T1||/||T2|| : 0.0343
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 | | 0.010438 |
| 2 7 | 3 1 | 72 | | -0.021262 |
| 3 6 | 1 1 | 55 | | 0.010438 |
| 3 6 | 3 1 | 57 | | -0.021258 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.706658 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.706697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.006849
Printed all double excitations greater than 0.199883
*******************************************************************************
--------------------------
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 0.2693239713 7.3286780587
2 0.2851930462 7.7604975530
3 1.2891148609 35.0785997704
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.803957657955010
@@ 8 2 -195.788088583048761
@@ 8 3 -194.784166768319011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0118 %
Double Excitation Contribution (+/-): 0.2846 % / 0.7036 %
||T1||/||T2|| : 10.0097
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 | | 0.701640 |
| 3 6 | 1 1 | 55 | | 0.701640 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.021519 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.029558 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.021519 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027550 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.029558 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.027550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9305 %
Double Excitation Contribution (+/-): 0.3031 % / 0.7664 %
||T1||/||T2|| : 9.6176
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 | | -0.701913 |
| 3 6 | 1 1 | 55 | | 0.701913 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022031 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030004 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022031 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.029693 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030004 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2940 %
Double Excitation Contribution (+/-): 29.6398 % / 70.0662 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.013932 |
| 2 7 | 3 1 | 72 | | 0.035578 |
| 3 6 | 1 1 | 55 | | 0.013932 |
| 3 6 | 3 1 | 57 | | -0.035578 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.544414 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.591878 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.591878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010844
Printed all double excitations greater than 0.199706
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 : -196.0732816292057521
Iter. 1: Coupled cluster CCSD energy : -196.0641754562594770
Iter. 2: Coupled cluster CCSD energy : -196.0686743181392728
Iter. 3: Coupled cluster CCSD energy : -196.0695675353152012
Iter. 4: Coupled cluster CCSD energy : -196.0695053486515178
Iter. 5: Coupled cluster CCSD energy : -196.0695042242185764
Iter. 6: Coupled cluster CCSD energy : -196.0695037107614667
Iter. 7: Coupled cluster CCSD energy : -196.0695034357202076
Iter. 8: Coupled cluster CCSD energy : -196.0695033559359501
Iter. 9: Coupled cluster CCSD energy : -196.0695033332771970
Iter. 10: Coupled cluster CCSD energy : -196.0695033303657056
CCSD energy converged to within 0.10D-07 is -196.069503330366
Final 2-norm of the CC vector function: 1.76733182D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.5373604893
Total RSTAR energy: -196.0732816292
Total CCSD energy: -196.0695033304
+--------------------------------------------+
! 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 0.5887405339 16.0204448691
2 0.7134525952 19.4140326829
3 0.8490361606 23.1034491743
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.480762796422965
@@ 1 2 -195.356050735192071
@@ 1 3 -195.220467169764305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5480 %
Double Excitation Contribution : 2.4520 %
||T1||/||T2|| : 6.3074
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 | | 0.696897 |
| 7 7 | 1 1 | 128 | | -0.696897 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063314 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.063314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7754 %
Double Excitation Contribution : 3.2246 %
||T1||/||T2|| : 5.4783
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 | | 0.685481 |
| 7 7 | 1 1 | 128 | | 0.685481 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.061861 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.090077 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.061862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0884 %
Double Excitation Contribution : 99.9116 %
||T1||/||T2|| : 0.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.008290 |
| 3 3 | 1 1 | 70 | | 0.008276 |
| 6 6 | 1 1 | 113 | | 0.019141 |
| 7 7 | 1 1 | 128 | | -0.019144 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.313292 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.313329 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.502129 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.261767 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.502160 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.261775 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.205849 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.205858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.005947
Printed all double excitations greater than 0.199912
--------------------------
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 0.5473003543 14.8928002199
2 0.5695647140 15.4986442649
3 0.9117271819 24.8093586405
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.522202976036908
@@ 1 2 -195.499938616372305
@@ 1 3 -195.157776148496879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3458 %
Double Excitation Contribution (+/-): 0.3699 % / 0.2843 %
||T1||/||T2|| : 12.3228
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 | | 0.699023 |
| 7 7 | 1 1 | 128 | | 0.699023 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.041859 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.016655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1974 %
Double Excitation Contribution (+/-): 0.1576 % / 0.6450 %
||T1||/||T2|| : 11.1172
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 | | 0.701772 |
| 7 7 | 1 1 | 128 | | -0.701772 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.049687 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.022421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3205 %
Double Excitation Contribution (+/-): 99.4065 % / 0.2730 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.019746 |
| 3 3 | 1 1 | 70 | | -0.019746 |
| 6 6 | 1 1 | 113 | | 0.034624 |
| 7 7 | 1 1 | 128 | | 0.034624 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.978798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.011323
Printed all double excitations greater than 0.199679
*******************************************************************************
--------------------------
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 0.2843223818 7.7368055703
2 0.8755999061 23.8262854597
3 0.9234979835 25.1296584473
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.785180948580205
@@ 2 2 -195.193903424243189
@@ 2 3 -195.146005346822193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4193 %
Double Excitation Contribution : 3.5807 %
||T1||/||T2|| : 5.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.978645 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.080384 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.038610 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.106631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
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 | | -0.004659 |
| 2 1 | 1 2 | 16 | | 0.008419 |
| 5 6 | 1 1 | 81 | | 0.006303 |
| 5 6 | 2 1 | 82 | | -0.012611 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.261973 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.454651 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.776371 |
| 3 3 6 5 | 1 10 1 1 | 55 76 | 49159 | -0.204410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.003488
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1714 %
Double Excitation Contribution : 12.8286 %
||T1||/||T2|| : 2.6067
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 | | 0.928884 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.086409 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.241130 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.151612 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.098711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.186731
Printed all double excitations greater than 0.071634
*******************************************************************************
--------------------------
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 0.2707499766 7.3674816392
2 0.8361993731 22.7541424165
3 0.8735416172 23.7702765686
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.798753353726738
@@ 2 2 -195.233303957303576
@@ 2 3 -195.195961713182385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.2750 % / 0.7802 %
||T1||/||T2|| : 9.6834
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 | | 0.988817 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.032020 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.041483 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.046006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0755 %
Double Excitation Contribution (+/-): 54.1408 % / 45.7837 %
||T1||/||T2|| : 0.0275
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 | | 0.013103 |
| 2 1 | 1 2 | 16 | | -0.009861 |
| 5 6 | 2 1 | 82 | | -0.021011 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.200097 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.481746 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.693138 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.217032 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.345283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.005496
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2462 %
Double Excitation Contribution (+/-): 40.9682 % / 49.7856 %
||T1||/||T2|| : 0.3192
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 | | -0.295260 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.528873 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.602328 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.209646 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.339147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.060815
Printed all double excitations greater than 0.190530
*******************************************************************************
--------------------------
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 0.2843223817 7.7368055680
2 0.8755999066 23.8262854724
3 0.9234979838 25.1296584543
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.785180948663793
@@ 3 2 -195.193903423777641
@@ 3 3 -195.146005346565573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4193 %
Double Excitation Contribution : 3.5807 %
||T1||/||T2|| : 5.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.978645 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.038610 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.080384 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.106631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
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 | | -0.004659 |
| 3 1 | 1 2 | 16 | | 0.008419 |
| 5 7 | 1 1 | 89 | | 0.006303 |
| 5 7 | 2 1 | 90 | | -0.012611 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.454647 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.261969 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.776375 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | 50891 | -0.204410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.003488
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1714 %
Double Excitation Contribution : 12.8286 %
||T1||/||T2|| : 2.6067
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 | | 0.928884 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.086409 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.151612 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.241130 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.098711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.186731
Printed all double excitations greater than 0.071634
*******************************************************************************
--------------------------
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 0.2707499764 7.3674816313
2 0.8361993731 22.7541424171
3 0.8735416172 23.7702765678
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.798753354014707
@@ 3 2 -195.233303957281066
@@ 3 3 -195.195961713211318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.2750 % / 0.7802 %
||T1||/||T2|| : 9.6834
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 | | 0.988817 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.041483 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.046006 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.032020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0755 %
Double Excitation Contribution (+/-): 54.1408 % / 45.7837 %
||T1||/||T2|| : 0.0275
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 | | 0.013103 |
| 3 1 | 1 2 | 16 | | -0.009861 |
| 5 7 | 2 1 | 90 | | -0.021011 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.217042 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.481736 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.693138 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.345294 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.200097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.005496
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2462 %
Double Excitation Contribution (+/-): 40.9682 % / 49.7856 %
||T1||/||T2|| : 0.3192
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 | | -0.295260 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.209663 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.528856 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.602328 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.339164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.060815
Printed all double excitations greater than 0.190530
*******************************************************************************
--------------------------
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 0.5866859091 15.9645356822
2 0.5887406538 16.0204481315
3 0.8490370204 23.1034725700
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.482817421299899
@@ 4 2 -195.480762676529963
@@ 4 3 -195.220466309988581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0208 %
Double Excitation Contribution : 2.9792 %
||T1||/||T2|| : 5.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.694664 |
| 7 6 | 1 1 | 55 | | 0.694664 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.056818 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.056818 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.056818 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.056818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4959 %
Double Excitation Contribution : 3.5041 %
||T1||/||T2|| : 5.2476
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 | | 0.693128 |
| 7 6 | 1 1 | 55 | | 0.693128 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.068247 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.057697 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.068247 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196465
Printed all double excitations greater than 0.037439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0492 %
Double Excitation Contribution : 99.9508 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.006190 |
| 3 2 | 1 1 | 17 | | -0.006190 |
| 6 7 | 1 1 | 70 | | 0.014284 |
| 7 6 | 1 1 | 55 | | 0.014284 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.749404 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.387409 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.387409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.004438
Printed all double excitations greater than 0.199951
*******************************************************************************
--------------------------
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 0.5695647203 15.4986444355
2 0.5856918540 15.9374860679
3 0.8102635671 22.0483932368
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.499938610102276
@@ 4 2 -195.483811476361865
@@ 4 3 -195.259239763224485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1974 %
Double Excitation Contribution (+/-): 0.1576 % / 0.6450 %
||T1||/||T2|| : 11.1172
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 | | 0.701772 |
| 7 6 | 1 1 | 55 | | 0.701772 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027518 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022169 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027518 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0426 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7958 %
||T1||/||T2|| : 10.1708
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 | | 0.701896 |
| 7 6 | 1 1 | 55 | | -0.701896 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.033273 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.022228 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033273 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1428 %
Double Excitation Contribution (+/-): 0.1325 % / 99.7247 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.026477 |
| 7 6 | 1 1 | 55 | | -0.026477 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.761394 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.382663 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.382663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.007557
Printed all double excitations greater than 0.199857
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
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 0.2822523447 7.6804769949
2 0.3048572242 8.2955870559
3 0.9725131329 26.4634285074
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.787250985697824
@@ 5 2 -195.764646106200473
@@ 5 3 -195.096990197508092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8229 %
Double Excitation Contribution : 3.1771 %
||T1||/||T2|| : 5.5204
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 | | 0.694239 |
| 3 7 | 1 1 | 129 | | -0.694238 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041473 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.077728 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041473 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.077728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5670 %
Double Excitation Contribution : 3.4330 %
||T1||/||T2|| : 5.3037
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 | | 0.693599 |
| 3 7 | 1 1 | 129 | | 0.693599 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.055053 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.076466 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.055053 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.076466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196537
Printed all double excitations greater than 0.037057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5584 %
Double Excitation Contribution : 99.4416 %
||T1||/||T2|| : 0.0749
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 | | -0.059742 |
| 5 1 | 1 2 | 29 | | -0.041734 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.593746 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.311750 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.593834 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.311797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.014945
Printed all double excitations greater than 0.199441
*******************************************************************************
--------------------------
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 0.2532609026 6.8915797272
2 0.2729401553 7.4270794327
3 0.9351403116 25.4464623099
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.816242427721022
@@ 5 2 -195.796563175047140
@@ 5 3 -195.134363018739862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1785 %
Double Excitation Contribution (+/-): 0.2490 % / 0.5725 %
||T1||/||T2|| : 10.9876
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 | | 0.700308 |
| 3 7 | 1 1 | 129 | | 0.700308 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023407 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021188 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027764 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021188 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027764 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.023407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1065 %
Double Excitation Contribution (+/-): 0.2013 % / 0.6922 %
||T1||/||T2|| : 10.5317
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 | | 0.701775 |
| 3 7 | 1 1 | 129 | | -0.701775 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.029198 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027818 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.029198 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0701 %
Double Excitation Contribution (+/-): 0.0531 % / 98.8768 %
||T1||/||T2|| : 0.1040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | -0.083753 |
| 1 5 | 2 1 | 88 | | -0.026488 |
| 5 1 | 1 2 | 29 | | 0.052942 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.669545 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.669980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.020689
Printed all double excitations greater than 0.198927
*******************************************************************************
--------------------------
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 0.2848000177 7.7498027054
2 0.4244839073 11.5507946912
3 0.9497352549 25.8436109185
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.784703312637191
@@ 6 2 -195.645019423111279
@@ 6 3 -195.119768075478504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8888 %
Double Excitation Contribution : 3.1112 %
||T1||/||T2|| : 5.5805
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 | | 0.962413 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.089131 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064841 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.035574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6155 %
Double Excitation Contribution : 3.3845 %
||T1||/||T2|| : 5.3429
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 | | 0.960271 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.095118 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.072541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.036794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0554 %
Double Excitation Contribution : 64.9446 %
||T1||/||T2|| : 0.7347
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 | | 0.418378 |
| 4 7 | 1 1 | 109 | | 0.418371 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.378083 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.378075 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.378085 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.378111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.118415
Printed all double excitations greater than 0.161176
*******************************************************************************
--------------------------
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 0.2663633885 7.2481165051
2 0.4207029543 11.4479097279
3 0.9087900680 24.7294357056
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.803139941823787
@@ 6 2 -195.648800376060507
@@ 6 3 -195.160713262400236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1114 %
Double Excitation Contribution (+/-): 0.2259 % / 0.6628 %
||T1||/||T2|| : 10.5608
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 | | 0.976285 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039717 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025535 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9577 %
Double Excitation Contribution (+/-): 0.2665 % / 0.7758 %
||T1||/||T2|| : 9.7440
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 | | 0.975332 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.043956 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.029580 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.037320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6325 %
Double Excitation Contribution (+/-): 8.0860 % / 90.2815 %
||T1||/||T2|| : 0.1288
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 | | -0.087680 |
| 4 7 | 1 1 | 109 | | 0.087680 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.381703 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.306129 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.272362 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.751553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.025554
Printed all double excitations greater than 0.198361
*******************************************************************************
--------------------------
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 0.2848000177 7.7498027048
2 0.4244839072 11.5507946905
3 0.9497352552 25.8436109259
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.784703312659474
@@ 7 2 -195.645019423137143
@@ 7 3 -195.119768075205684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8888 %
Double Excitation Contribution : 3.1112 %
||T1||/||T2|| : 5.5805
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 | | 0.962413 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.035574 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.089131 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6155 %
Double Excitation Contribution : 3.3845 %
||T1||/||T2|| : 5.3429
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 | | 0.960271 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.072541 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.095118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.036794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0554 %
Double Excitation Contribution : 64.9446 %
||T1||/||T2|| : 0.7347
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 | | -0.418376 |
| 4 6 | 1 1 | 82 | | 0.418374 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.378090 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.378077 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | -0.378091 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.378096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.118415
Printed all double excitations greater than 0.161176
*******************************************************************************
--------------------------
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 0.2663633881 7.2481164924
2 0.4207029526 11.4479096814
3 0.9087900674 24.7294356903
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.803139942291523
@@ 7 2 -195.648800377769334
@@ 7 3 -195.160713262964435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1114 %
Double Excitation Contribution (+/-): 0.2259 % / 0.6628 %
||T1||/||T2|| : 10.5608
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 | | 0.976285 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025535 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039717 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9577 %
Double Excitation Contribution (+/-): 0.2665 % / 0.7758 %
||T1||/||T2|| : 9.7440
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 | | 0.975332 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.029580 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.037320 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.043956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6325 %
Double Excitation Contribution (+/-): 8.0864 % / 90.2812 %
||T1||/||T2|| : 0.1288
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 | | -0.087736 |
| 4 6 | 1 1 | 82 | | -0.087624 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.272368 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.306101 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.381667 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.751583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.025554
Printed all double excitations greater than 0.198361
*******************************************************************************
--------------------------
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 0.2822522737 7.6804750632
2 0.2878104759 7.8317214395
3 0.9483448525 25.8057761458
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.787251056687296
@@ 8 2 -195.781692854459891
@@ 8 3 -195.121158477833461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8229 %
Double Excitation Contribution : 3.1771 %
||T1||/||T2|| : 5.5204
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 | | 0.694239 |
| 3 6 | 1 1 | 55 | | 0.694239 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.064587 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054614 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.064587 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.054614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0001 %
Double Excitation Contribution : 2.9999 %
||T1||/||T2|| : 5.6864
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 | | 0.694802 |
| 3 6 | 1 1 | 55 | | -0.694802 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.064772 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.051507 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.064772 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0051 %
Double Excitation Contribution : 99.9949 %
||T1||/||T2|| : 0.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.002659 |
| 2 7 | 3 1 | 72 | | -0.003475 |
| 3 6 | 1 1 | 55 | | 0.002659 |
| 3 6 | 3 1 | 57 | | -0.003474 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.597379 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.313944 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.597419 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.313938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
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 0.2729401553 7.4270794313
2 0.2895260328 7.8784041175
3 0.8957037649 24.3733392850
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.796563175097020
@@ 8 2 -195.779977297559640
@@ 8 3 -195.173799565466027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1065 %
Double Excitation Contribution (+/-): 0.2013 % / 0.6922 %
||T1||/||T2|| : 10.5317
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 | | 0.701775 |
| 3 6 | 1 1 | 55 | | 0.701775 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030389 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026627 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.030389 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.026627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0403 %
Double Excitation Contribution (+/-): 0.2167 % / 0.7430 %
||T1||/||T2|| : 10.1587
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 | | -0.702130 |
| 3 6 | 1 1 | 55 | | 0.702130 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030235 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027916 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030235 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0228 %
Double Excitation Contribution (+/-): 94.8923 % / 5.0849 %
||T1||/||T2|| : 0.0151
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 | | -0.010460 |
| 3 6 | 1 1 | 55 | | 0.010460 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.935706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.003019
Printed all double excitations greater than 0.199977
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 : -196.0695033303657056
Iter. 1: Coupled cluster CC3 energy : -196.0819188588680788
Iter. 2: Coupled cluster CC3 energy : -196.0815836646483206
Iter. 3: Coupled cluster CC3 energy : -196.0817363112299461
Iter. 4: Coupled cluster CC3 energy : -196.0817861166671037
Iter. 5: Coupled cluster CC3 energy : -196.0817710430959835
Iter. 6: Coupled cluster CC3 energy : -196.0817712474087955
Iter. 7: Coupled cluster CC3 energy : -196.0817714683100519
Iter. 8: Coupled cluster CC3 energy : -196.0817713917593608
Iter. 9: Coupled cluster CC3 energy : -196.0817714009805002
CC3 energy converged to within 0.10D-07 is -196.081771400981
Final 2-norm of the CC vector function: 3.13609368D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.5373604893
Total RSTAR energy: -196.0695033304
Total CC3 energy: -196.0817714010
+--------------------------------------------+
! 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= 0.849036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5862102622 15.9515926719
2 0.6076811212 16.5358444672
3 0.6277151682 17.0809986172
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.495561138803907
@@ 1 2 -195.474090279738817
@@ 1 3 -195.454056232749480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2332 %
Double Excitation Contribution : 7.7668 %
||T1||/||T2|| : 3.4460
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 | | 0.677530 |
| 7 7 | 1 1 | 128 | | -0.677530 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.070571 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.070571 |
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.116098 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.116098 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.074674 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.074674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.055738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6591 %
Double Excitation Contribution : 87.3409 %
||T1||/||T2|| : 0.3807
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 | | 0.251213 |
| 7 7 | 1 1 | 128 | | -0.251213 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.264237 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.264237 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.499460 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.218845 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.499460 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.218845 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.207801 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.207801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.071159
Printed all double excitations greater than 0.186913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0373 %
Double Excitation Contribution : 99.9627 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.011007 |
| 2 2 | 1 1 | 55 | | 0.004924 |
| 3 3 | 1 1 | 70 | | 0.004924 |
| 6 6 | 1 1 | 113 | | 0.009674 |
| 7 7 | 1 1 | 128 | | 0.009674 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.337062 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.337062 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.282124 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.282124 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.702773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.003865
Printed all double excitations greater than 0.199963
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= 0.627715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587103 15.975890
2 0.623543 16.967468
3 0.644896 17.548508
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= 0.644896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587063 15.974800
2 0.622392 16.936148
3 0.643692 17.515740
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= 0.643692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587064 15.974831
2 0.622469 16.938235
3 0.643773 17.517961
Converged root to diff. -0.000082 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.437998142364336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1094 %
Double Excitation Contribution : 4.8906 %
||T1||/||T2|| : 4.4099
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 | | 0.688044 |
| 7 7 | 1 1 | 128 | | -0.688044 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.071768 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.071768 |
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.086649 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.086649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4125 %
Double Excitation Contribution : 95.5875 %
||T1||/||T2|| : 0.2149
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 | | 0.148343 |
| 7 7 | 1 1 | 128 | | -0.148343 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.286688 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.286688 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.515736 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.234140 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.515736 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.234140 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.215774 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.215774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.042012
Printed all double excitations greater than 0.195538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1549 %
Double Excitation Contribution : 99.8451 %
||T1||/||T2|| : 0.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.014477 |
| 6 6 | 1 1 | 113 | | 0.025096 |
| 7 7 | 1 1 | 128 | | 0.025095 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.349841 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.349841 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.306639 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.306639 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.663316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.007872
Printed all double excitations greater than 0.199845
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= 0.622469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587114 15.976187
2 0.623892 16.976966
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= 0.623892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587113 15.976157
2 0.623803 16.974535
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.457968710617621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2214 %
Double Excitation Contribution : 4.7786 %
||T1||/||T2|| : 4.4639
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 | | 0.688450 |
| 7 7 | 1 1 | 128 | | -0.688450 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.071760 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.071760 |
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.085057 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.085057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0925 %
Double Excitation Contribution : 95.9075 %
||T1||/||T2|| : 0.2066
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 | | 0.142863 |
| 7 7 | 1 1 | 128 | | -0.142863 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.287584 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.287584 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.516227 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.234910 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.516227 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.234910 |
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.215946 |
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.215946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.040460
Printed all double excitations greater than 0.195865
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587186 15.978153
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.494585082416251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3986 %
Double Excitation Contribution : 4.6014 %
||T1||/||T2|| : 4.5533
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 | | 0.689094 |
| 7 7 | 1 1 | 128 | | -0.689094 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.071793 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.071793 |
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.082329 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.082329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195344
Printed all double excitations greater than 0.042902
--------------------------
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= 0.911727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5494706616 14.9518572858
2 0.5699020608 15.5078239393
3 0.6310031272 17.1704685322
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.532300739346567
@@ 1 2 -195.511869340150980
@@ 1 3 -195.450768273772013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6299 %
Double Excitation Contribution (+/-): 1.0472 % / 0.3229 %
||T1||/||T2|| : 8.4844
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 | | 0.696517 |
| 7 7 | 1 1 | 128 | | 0.696517 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.051859 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.075504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2850 %
Double Excitation Contribution (+/-): 0.1926 % / 1.5224 %
||T1||/||T2|| : 7.5702
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 | | 0.698449 |
| 7 7 | 1 1 | 128 | | -0.698449 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059936 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.080357 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.033267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198278
Printed all double excitations greater than 0.026192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7361 %
Double Excitation Contribution (+/-): 92.0876 % / 0.1763 %
||T1||/||T2|| : 0.2896
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 | | 0.195509 |
| 7 7 | 1 1 | 128 | | 0.195509 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.948958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.055628
Printed all double excitations greater than 0.192108
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= 0.631003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549485 14.952238
2 0.570150 15.514558
3 0.657380 17.888218
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= 0.657380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549492 14.952435
2 0.570138 15.514234
3 0.655171 17.828100
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= 0.655171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549489 14.952355
2 0.570134 15.514122
3 0.655358 17.833185
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= 0.655358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549489 14.952361
2 0.570134 15.514131
3 0.655342 17.832755
Converged root to diff. 0.000016 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.426429680605395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8799 %
Double Excitation Contribution (+/-): 0.7987 % / 0.3215 %
||T1||/||T2|| : 9.3955
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 | | 0.697406 |
| 7 7 | 1 1 | 128 | | 0.697406 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.051246 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.057742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5674 %
Double Excitation Contribution (+/-): 0.1900 % / 1.2425 %
||T1||/||T2|| : 8.2949
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 | | 0.699466 |
| 7 7 | 1 1 | 128 | | -0.699466 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059506 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.065337 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.024902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3594 %
Double Excitation Contribution (+/-): 95.4633 % / 0.1773 %
||T1||/||T2|| : 0.2135
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 | | 0.146784 |
| 7 7 | 1 1 | 128 | | 0.146784 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.965673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.041759
Printed all double excitations greater than 0.195592
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= 0.570134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549468 14.951775
2 0.570163 15.514931
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.511608155801639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9246 %
Double Excitation Contribution (+/-): 0.7546 % / 0.3208 %
||T1||/||T2|| : 9.5912
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 | | 0.697564 |
| 7 7 | 1 1 | 128 | | 0.697564 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.051022 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.054126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6232 %
Double Excitation Contribution (+/-): 0.1892 % / 1.1876 %
||T1||/||T2|| : 8.4635
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 | | 0.699668 |
| 7 7 | 1 1 | 128 | | -0.699668 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059318 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.061850 |
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.023524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023468
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549452 14.951363
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.532318912655427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.7454 % / 0.3207 %
||T1||/||T2|| : 9.6330
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 | | 0.697598 |
| 7 7 | 1 1 | 128 | | 0.697598 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050964 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.053351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020651
*******************************************************************************
--------------------------
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= 0.923498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858187565 7.7775239967
2 0.5965114087 16.2319011274
3 0.7307495738 19.8847074141
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.795952644512397
@@ 2 2 -195.485259992293550
@@ 2 3 -195.351021827176311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3192 %
Double Excitation Contribution : 5.6808 %
||T1||/||T2|| : 4.0747
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 | | 0.967778 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.114352 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.141661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0859 %
Double Excitation Contribution : 99.9141 %
||T1||/||T2|| : 0.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.026378 |
| 5 6 | 2 1 | 82 | | -0.010754 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.579395 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.749686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.005861
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0450 %
Double Excitation Contribution : 98.9550 %
||T1||/||T2|| : 0.1028
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 | | 0.032486 |
| 5 6 | 2 1 | 82 | | -0.093586 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.658160 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.485646 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.419644 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.247050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.020445
Printed all double excitations greater than 0.198952
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= 0.730750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285361 7.765073
2 0.615330 16.743974
3 0.746750 20.320101
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= 0.746750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285397 7.766039
2 0.613896 16.704968
3 0.745527 20.286826
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= 0.745527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285393 7.765932
2 0.614006 16.707954
3 0.745621 20.289392
Converged root to diff. -0.000094 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.336149939481089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5235 %
Double Excitation Contribution : 5.4765 %
||T1||/||T2|| : 4.1545
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 | | 0.968834 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.111081 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.138611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194446
Printed all double excitations greater than 0.046804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0713 %
Double Excitation Contribution : 99.9287 %
||T1||/||T2|| : 0.0267
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 | | 0.023421 |
| 5 6 | 2 1 | 82 | | -0.010852 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.569468 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.752762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.005340
Printed all double excitations greater than 0.199929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1892 %
Double Excitation Contribution : 98.8108 %
||T1||/||T2|| : 0.1097
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 | | 0.030874 |
| 5 6 | 2 1 | 82 | | -0.101205 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.664369 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.485890 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.413659 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.235100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.021810
Printed all double excitations greater than 0.198807
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= 0.614006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285127 7.758698
2 0.625197 17.012466
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= 0.625197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285150 7.759322
2 0.624294 16.987907
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= 0.624294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285147 7.759249
2 0.624366 16.989859
Converged root to diff. -0.000072 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.457405556834686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6398 %
Double Excitation Contribution : 5.3602 %
||T1||/||T2|| : 4.2019
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 | | 0.969435 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.109200 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.136831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0643 %
Double Excitation Contribution : 99.9357 %
||T1||/||T2|| : 0.0254
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 | | 0.021853 |
| 5 6 | 2 1 | 82 | | -0.010899 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.563661 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.754473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.005070
Printed all double excitations greater than 0.199936
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284601 7.744388
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284600 7.744353
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.797171660587480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8943 %
Double Excitation Contribution : 5.1057 %
||T1||/||T2|| : 4.3112
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 | | 0.970752 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.105037 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.132837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194827
Printed all double excitations greater than 0.045192
*******************************************************************************
--------------------------
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= 0.873542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735992450 7.4450141759
2 0.5821109184 15.8400438536
3 0.6207657895 16.8918964012
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.808172155956385
@@ 2 2 -195.499660482572182
@@ 2 3 -195.461005611528293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2952 %
Double Excitation Contribution (+/-): 0.4581 % / 1.2467 %
||T1||/||T2|| : 7.5933
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 | | 0.985449 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.047309 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.058053 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.062383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0779 %
Double Excitation Contribution (+/-): 86.7317 % / 13.1904 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.023744 |
| 5 6 | 2 1 | 82 | | -0.013660 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.226345 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.245608 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.892639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.005582
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3055 %
Double Excitation Contribution (+/-): 12.9942 % / 86.7004 %
||T1||/||T2|| : 0.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.026489 |
| 5 6 | 1 1 | 81 | | 0.037672 |
| 5 6 | 2 1 | 82 | | -0.028454 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.617321 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.345758 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.338525 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.498659 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.219863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.011054
Printed all double excitations greater than 0.199694
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= 0.620766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272912 7.426322
2 0.603071 16.410406
3 0.640768 17.436176
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= 0.640768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272959 7.427598
2 0.601580 16.369814
3 0.639335 17.397187
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= 0.639335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272950 7.427358
2 0.601687 16.372742
3 0.639438 17.399995
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= 0.639438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272951 7.427375
2 0.601679 16.372531
3 0.639431 17.399793
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.442340762663434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3764 %
Double Excitation Contribution (+/-): 0.4337 % / 1.1899 %
||T1||/||T2|| : 7.7839
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 | | 0.985866 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045373 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.056151 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.060528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0634 %
Double Excitation Contribution (+/-): 84.0173 % / 15.9193 %
||T1||/||T2|| : 0.0252
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 | | 0.020253 |
| 5 6 | 2 1 | 82 | | -0.013846 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.227764 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.270509 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.876597 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.205709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.005036
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3102 %
Double Excitation Contribution (+/-): 15.7041 % / 83.9857 %
||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 2 | 1 1 | 31 | | -0.027205 |
| 5 6 | 1 1 | 81 | | 0.035310 |
| 5 6 | 2 1 | 82 | | -0.031353 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.611755 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.379195 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.326548 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.491599 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.206393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.011140
Printed all double excitations greater than 0.199690
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= 0.601679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272863 7.424968
2 0.604472 16.448511
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= 0.604472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272879 7.425423
2 0.604268 16.442974
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= 0.604268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272878 7.425389
2 0.604283 16.443378
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.477488377494637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3876 %
Double Excitation Contribution (+/-): 0.4304 % / 1.1820 %
||T1||/||T2|| : 7.8115
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 | | 0.985924 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045100 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.055874 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.060266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution (+/-): 83.6195 % / 16.3187 %
||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 | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.019814 |
| 5 6 | 2 1 | 82 | | -0.013868 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.227841 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.274034 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.874262 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.208346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.004971
Printed all double excitations greater than 0.199938
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272211 7.407248
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272208 7.407164
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.809563121234589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4672 %
Double Excitation Contribution (+/-): 0.4070 % / 1.1258 %
||T1||/||T2|| : 8.0150
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 | | 0.986333 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.043169 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.053935 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.058369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024761
*******************************************************************************
--------------------------
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= 0.923498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858187565 7.7775239966
2 0.5965114087 16.2319011267
3 0.7307495738 19.8847074134
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.795952644514301
@@ 3 2 -195.485259992320380
@@ 3 3 -195.351021827201521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3192 %
Double Excitation Contribution : 5.6808 %
||T1||/||T2|| : 4.0747
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 | | 0.967778 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.114352 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.141661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0859 %
Double Excitation Contribution : 99.9141 %
||T1||/||T2|| : 0.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.026378 |
| 5 7 | 2 1 | 90 | | -0.010754 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.579395 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.749686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.005861
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0450 %
Double Excitation Contribution : 98.9550 %
||T1||/||T2|| : 0.1028
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 | | 0.032486 |
| 5 7 | 2 1 | 90 | | -0.093586 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.485658 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.658149 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.247039 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.419656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.020445
Printed all double excitations greater than 0.198952
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= 0.730750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285361 7.765073
2 0.615330 16.743974
3 0.746750 20.320101
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= 0.746750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285397 7.766039
2 0.613896 16.704968
3 0.745527 20.286826
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= 0.745527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285393 7.765932
2 0.614006 16.707954
3 0.745621 20.289392
Converged root to diff. -0.000094 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.336149939481146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5235 %
Double Excitation Contribution : 5.4765 %
||T1||/||T2|| : 4.1545
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 | | 0.968834 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.111081 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.138611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194446
Printed all double excitations greater than 0.046804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0713 %
Double Excitation Contribution : 99.9287 %
||T1||/||T2|| : 0.0267
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 | | 0.023421 |
| 5 7 | 2 1 | 90 | | -0.010852 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.569468 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.752762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.005340
Printed all double excitations greater than 0.199929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1892 %
Double Excitation Contribution : 98.8108 %
||T1||/||T2|| : 0.1097
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 | | 0.030874 |
| 5 7 | 2 1 | 90 | | -0.101205 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.485901 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.664357 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.235089 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.413670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.021810
Printed all double excitations greater than 0.198807
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= 0.614006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285127 7.758698
2 0.625197 17.012466
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= 0.625197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285150 7.759322
2 0.624294 16.987907
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= 0.624294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285147 7.759249
2 0.624366 16.989859
Converged root to diff. -0.000072 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.457405556834090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6398 %
Double Excitation Contribution : 5.3602 %
||T1||/||T2|| : 4.2019
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 | | 0.969435 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.109200 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.136831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0643 %
Double Excitation Contribution : 99.9357 %
||T1||/||T2|| : 0.0254
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 | | 0.021853 |
| 5 7 | 2 1 | 90 | | -0.010899 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.563661 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.754473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.005070
Printed all double excitations greater than 0.199936
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284601 7.744388
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284600 7.744353
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.797171660587537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8943 %
Double Excitation Contribution : 5.1057 %
||T1||/||T2|| : 4.3112
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 | | 0.970752 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.105037 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.132837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194827
Printed all double excitations greater than 0.045192
*******************************************************************************
--------------------------
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= 0.873542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735992450 7.4450141758
2 0.5821109184 15.8400438537
3 0.6207657894 16.8918964008
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.808172155959625
@@ 3 2 -195.499660482569197
@@ 3 3 -195.461005611541026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2952 %
Double Excitation Contribution (+/-): 0.4581 % / 1.2467 %
||T1||/||T2|| : 7.5933
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 | | 0.985449 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.058053 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.062383 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.047309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0779 %
Double Excitation Contribution (+/-): 86.7317 % / 13.1904 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.023744 |
| 5 7 | 2 1 | 90 | | -0.013660 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.245607 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.892639 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.226345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.005582
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3055 %
Double Excitation Contribution (+/-): 12.9942 % / 86.7004 %
||T1||/||T2|| : 0.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.026489 |
| 5 7 | 1 1 | 89 | | 0.037672 |
| 5 7 | 2 1 | 90 | | -0.028454 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.338548 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.617298 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.219839 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.345758 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.498683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.011054
Printed all double excitations greater than 0.199694
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= 0.620766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272912 7.426322
2 0.603071 16.410406
3 0.640768 17.436176
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= 0.640768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272959 7.427598
2 0.601580 16.369814
3 0.639335 17.397187
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= 0.639335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272950 7.427358
2 0.601687 16.372742
3 0.639438 17.399995
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= 0.639438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272951 7.427375
2 0.601679 16.372531
3 0.639431 17.399793
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.442340762669886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3764 %
Double Excitation Contribution (+/-): 0.4337 % / 1.1899 %
||T1||/||T2|| : 7.7839
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 | | 0.985866 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.056151 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.060528 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0634 %
Double Excitation Contribution (+/-): 84.0173 % / 15.9193 %
||T1||/||T2|| : 0.0252
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 | | 0.020253 |
| 5 7 | 2 1 | 90 | | -0.013846 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.270508 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.876597 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.205710 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.227764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.005036
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3102 %
Double Excitation Contribution (+/-): 15.7041 % / 83.9857 %
||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 3 | 1 1 | 39 | | -0.027205 |
| 5 7 | 1 1 | 89 | | 0.035310 |
| 5 7 | 2 1 | 90 | | -0.031353 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.326575 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.611728 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.206366 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.379195 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.491626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.011140
Printed all double excitations greater than 0.199690
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= 0.601679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272863 7.424968
2 0.604472 16.448511
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= 0.604472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272879 7.425423
2 0.604268 16.442974
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= 0.604268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272878 7.425389
2 0.604283 16.443378
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.477488377495433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3876 %
Double Excitation Contribution (+/-): 0.4304 % / 1.1820 %
||T1||/||T2|| : 7.8115
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 | | 0.985924 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.055874 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.060266 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution (+/-): 83.6195 % / 16.3187 %
||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 | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.019814 |
| 5 7 | 2 1 | 90 | | -0.013868 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.274034 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.874262 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.208346 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.227841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.004971
Printed all double excitations greater than 0.199938
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272211 7.407248
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272208 7.407164
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.809563121234447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4672 %
Double Excitation Contribution (+/-): 0.4070 % / 1.1258 %
||T1||/||T2|| : 8.0150
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 | | 0.986333 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.053935 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.058369 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.043169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024761
*******************************************************************************
--------------------------
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= 0.849037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5862111639 15.9516172086
2 0.5864889617 15.9591764709
3 0.6076810960 16.5358437795
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.495560237096896
@@ 4 2 -195.495282439311524
@@ 4 3 -195.474090305012993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3953 %
Double Excitation Contribution : 12.6047 %
||T1||/||T2|| : 2.6332
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 | | 0.659522 |
| 7 6 | 1 1 | 55 | | 0.659522 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.072588 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.075696 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.075696 |
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.145356 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.071504 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.154521 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.154521 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.071504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.186971
Printed all double excitations greater than 0.071006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5483 %
Double Excitation Contribution : 5.4517 %
||T1||/||T2|| : 4.1645
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 | | -0.685674 |
| 7 6 | 1 1 | 55 | | 0.685674 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.067335 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.067335 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.067335 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.067335 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.071186 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.071186 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.071186 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.071186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2838 %
Double Excitation Contribution : 92.7162 %
||T1||/||T2|| : 0.2803
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 | | 0.190555 |
| 7 6 | 1 1 | 55 | | 0.190555 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.757727 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.358063 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.358063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.053977
Printed all double excitations greater than 0.192578
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= 0.607681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586597 15.962119
2 0.587146 15.977046
3 0.624868 17.003511
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= 0.624868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586593 15.962010
2 0.587109 15.976060
3 0.623733 16.972629
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= 0.623733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586593 15.962011
2 0.587112 15.976121
3 0.623808 16.974680
Converged root to diff. -0.000075 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.457963376484059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0232 %
Double Excitation Contribution : 4.9768 %
||T1||/||T2|| : 4.3696
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 | | -0.687404 |
| 7 6 | 1 1 | 55 | | 0.687404 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.066902 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066902 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.066902 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066902 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.062940 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.062940 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.062940 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.062940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4638 %
Double Excitation Contribution : 7.5362 %
||T1||/||T2|| : 3.5027
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 | | 0.678409 |
| 7 6 | 1 1 | 55 | | 0.678409 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.055878 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.077400 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.064082 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.077400 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.064082 |
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.056751 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.060980 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.106592 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.106592 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.060980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.192316
Printed all double excitations greater than 0.054904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2670 %
Double Excitation Contribution : 97.7330 %
||T1||/||T2|| : 0.1523
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 | | 0.106328 |
| 7 6 | 1 1 | 55 | | 0.106328 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.768481 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.374920 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.374920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.030113
Printed all double excitations greater than 0.197720
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= 0.587112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586601 15.962228
2 0.587187 15.978158
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.494584873379921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0826 %
Double Excitation Contribution : 4.9174 %
||T1||/||T2|| : 4.3973
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 | | -0.687620 |
| 7 6 | 1 1 | 55 | | 0.687620 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.066802 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066802 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.066802 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066802 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.061887 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.061887 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.061887 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.061887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195021
Printed all double excitations greater than 0.044350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7725 %
Double Excitation Contribution : 7.2275 %
||T1||/||T2|| : 3.5827
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 | | 0.679543 |
| 7 6 | 1 1 | 55 | | 0.679543 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.054335 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.077419 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.064194 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.077419 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.064194 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.059846 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.102515 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.102515 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.059846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192637
Printed all double excitations greater than 0.053768
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586601 15.962228
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.495170285153961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0826 %
Double Excitation Contribution : 4.9174 %
||T1||/||T2|| : 4.3973
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 | | -0.687620 |
| 7 6 | 1 1 | 55 | | 0.687620 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.066802 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066802 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.066802 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066802 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.061887 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.061887 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.061887 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.061887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195021
Printed all double excitations greater than 0.044350
*******************************************************************************
--------------------------
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= 0.810264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5605206533 15.2525428549
2 0.5700370720 15.5114977808
3 0.5859644792 15.9449045760
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.521250747666471
@@ 4 2 -195.511734328955299
@@ 4 3 -195.495806921813738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5898 %
Double Excitation Contribution (+/-): 0.0864 % / 87.3238 %
||T1||/||T2|| : 0.3795
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 | | -0.249981 |
| 7 6 | 1 1 | 55 | | 0.249981 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.711908 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.371859 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.371859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.070964
Printed all double excitations greater than 0.186987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4276 %
Double Excitation Contribution (+/-): 0.1915 % / 1.3810 %
||T1||/||T2|| : 7.9117
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 | | 0.698962 |
| 7 6 | 1 1 | 55 | | 0.698962 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033902 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025907 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033902 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025907 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.051146 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.051146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4617 %
Double Excitation Contribution (+/-): 0.1974 % / 2.3409 %
||T1||/||T2|| : 6.1965
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 | | 0.696240 |
| 7 6 | 1 1 | 55 | | -0.696240 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.039604 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.039604 |
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.112115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.031864
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= 0.585964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570163 15.514917
2 0.576421 15.685209
3 0.587674 15.991420
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= 0.587674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570166 15.515003
2 0.576326 15.682633
3 0.587651 15.990790
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.494120679097222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.1894 % / 1.1963 %
||T1||/||T2|| : 8.4359
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 | | 0.699635 |
| 7 6 | 1 1 | 55 | | 0.699635 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033450 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025890 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033450 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025890 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.043035 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.043035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5099 %
Double Excitation Contribution (+/-): 0.1355 % / 49.3546 %
||T1||/||T2|| : 1.0102
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 | | -0.501034 |
| 7 6 | 1 1 | 55 | | 0.501034 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.516829 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.290391 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.290391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.142141
Printed all double excitations greater than 0.140698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1603 %
Double Excitation Contribution (+/-): 0.1895 % / 7.6503 %
||T1||/||T2|| : 3.4286
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 | | 0.677082 |
| 7 6 | 1 1 | 55 | | -0.677082 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.229661 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.068630 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.068630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.192000
Printed all double excitations greater than 0.055999
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= 0.576326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570145 15.514438
2 0.576949 15.699579
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= 0.576949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570146 15.514469
2 0.576930 15.699053
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.504841804861570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.1894 % / 1.1963 %
||T1||/||T2|| : 8.4359
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 | | 0.699635 |
| 7 6 | 1 1 | 55 | | 0.699635 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033450 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025890 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033450 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025890 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.043035 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.043035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.0085 %
Double Excitation Contribution (+/-): 0.1397 % / 45.8518 %
||T1||/||T2|| : 1.0837
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 | | -0.518109 |
| 7 6 | 1 1 | 55 | | 0.518109 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.495915 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.281085 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.281085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.146981
Printed all double excitations greater than 0.135634
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570167 15.515024
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.511604756934872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6233 %
Double Excitation Contribution (+/-): 0.1893 % / 1.1874 %
||T1||/||T2|| : 8.4640
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 | | 0.699668 |
| 7 6 | 1 1 | 55 | | 0.699668 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033417 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025875 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033417 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025875 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.042639 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.042639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023466
*******************************************************************************
--------------------------
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= 0.972513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2848714426 7.7517462758
2 0.3068913460 8.3509383270
3 0.6658303719 18.1181660696
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.796899958350878
@@ 5 2 -195.774880054968378
@@ 5 3 -195.415941029038692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3527 %
Double Excitation Contribution : 4.6473 %
||T1||/||T2|| : 4.5297
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 | | 0.688918 |
| 3 7 | 1 1 | 129 | | -0.688919 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.058686 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.099775 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058686 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.099775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3509 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 | | 0.687122 |
| 3 7 | 1 1 | 129 | | 0.687122 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.078421 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.100211 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.078421 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.100211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0353 %
Double Excitation Contribution : 99.9647 %
||T1||/||T2|| : 0.0188
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 | | 0.012699 |
| 3 7 | 1 1 | 129 | | -0.012699 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.612876 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.310047 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.612876 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.310047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.003757
Printed all double excitations greater than 0.199965
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= 0.665830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284095 7.730618
2 0.305969 8.325847
3 0.695220 18.917889
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= 0.695220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284160 7.732379
2 0.306044 8.327869
3 0.692751 18.850716
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= 0.692751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284153 7.732201
2 0.306035 8.327645
3 0.692961 18.856425
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= 0.692961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284154 7.732216
2 0.306036 8.327664
3 0.692943 18.855940
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.388828333126440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5408 %
Double Excitation Contribution : 4.4592 %
||T1||/||T2|| : 4.6288
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 | | 0.689598 |
| 3 7 | 1 1 | 129 | | -0.689598 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.056245 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.097197 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.056245 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.097197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0193 %
Double Excitation Contribution : 4.9807 %
||T1||/||T2|| : 4.3678
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 | | 0.688030 |
| 3 7 | 1 1 | 129 | | 0.688030 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.075034 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.097171 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.075034 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.097171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0260 %
Double Excitation Contribution : 99.9740 %
||T1||/||T2|| : 0.0161
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 | | 0.010744 |
| 2 6 | 3 1 | 116 | | -0.003476 |
| 3 7 | 1 1 | 129 | | -0.010744 |
| 3 7 | 3 1 | 131 | | 0.003476 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.610512 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.311922 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.610512 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.311922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.003227
Printed all double excitations greater than 0.199974
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= 0.306036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283455 7.713195
2 0.305238 8.305954
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= 0.305238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283453 7.713152
2 0.305236 8.305902
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 -195.776535107235190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7285 %
Double Excitation Contribution : 4.2715 %
||T1||/||T2|| : 4.7341
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 | | 0.690277 |
| 3 7 | 1 1 | 129 | | -0.690277 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.053843 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.094520 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.053843 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.094520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.041335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2639 %
Double Excitation Contribution : 4.7361 %
||T1||/||T2|| : 4.4849
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 | | 0.688911 |
| 3 7 | 1 1 | 129 | | 0.688911 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.071733 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.094104 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.071733 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.094104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043525
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283420 7.712242
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.798351722968448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7374 %
Double Excitation Contribution : 4.2626 %
||T1||/||T2|| : 4.7392
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 | | 0.690309 |
| 3 7 | 1 1 | 129 | | -0.690309 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.053736 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.094394 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.053736 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.094394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041292
*******************************************************************************
--------------------------
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= 0.935140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2579311165 7.0186627096
2 0.2767332552 7.5302949312
3 0.6332684688 17.2321116117
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.823840284523726
@@ 5 2 -195.805038145771192
@@ 5 3 -195.448502932214240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7858 %
Double Excitation Contribution (+/-): 0.3865 % / 0.8277 %
||T1||/||T2|| : 9.0197
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 | | 0.698909 |
| 3 7 | 1 1 | 129 | | 0.698909 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.033215 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.029296 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036410 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.029296 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.036409 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.033215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6765 %
Double Excitation Contribution (+/-): 0.2951 % / 1.0284 %
||T1||/||T2|| : 8.6346
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 | | 0.700215 |
| 3 7 | 1 1 | 129 | | -0.700215 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.025001 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.040049 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036706 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.040049 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036706 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0315 %
Double Excitation Contribution (+/-): 0.0328 % / 99.9356 %
||T1||/||T2|| : 0.0178
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 | | 0.012332 |
| 3 7 | 1 1 | 129 | | -0.012332 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.687786 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.687786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.003552
Printed all double excitations greater than 0.199968
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= 0.633268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256951 6.991984
2 0.275847 7.506190
3 0.661383 17.997157
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= 0.661383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257033 6.994211
2 0.275921 7.508198
3 0.659083 17.934561
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= 0.659083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257021 6.993902
2 0.275910 7.507893
3 0.659273 17.939740
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= 0.659273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257022 6.993928
2 0.275911 7.507918
3 0.659258 17.939312
Converged root to diff. 0.000016 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.422513794597705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8372 %
Double Excitation Contribution (+/-): 0.3674 % / 0.7954 %
||T1||/||T2|| : 9.2195
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 | | 0.699092 |
| 3 7 | 1 1 | 129 | | 0.699092 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.031890 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.028203 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035349 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.028203 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035349 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.031890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7322 %
Double Excitation Contribution (+/-): 0.2821 % / 0.9857 %
||T1||/||T2|| : 8.8247
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 | | 0.700414 |
| 3 7 | 1 1 | 129 | | -0.700414 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023886 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.038682 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035609 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.038682 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035609 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0245 %
Double Excitation Contribution (+/-): 0.0361 % / 99.9394 %
||T1||/||T2|| : 0.0157
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 | | 0.010822 |
| 3 7 | 1 1 | 129 | | -0.010822 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.686207 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.686207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.003132
Printed all double excitations greater than 0.199975
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= 0.275911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256121 6.969413
2 0.275101 7.485868
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= 0.275101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256118 6.969332
2 0.275098 7.485788
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -195.806673734084654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8885 %
Double Excitation Contribution (+/-): 0.3486 % / 0.7629 %
||T1||/||T2|| : 9.4323
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 | | 0.699275 |
| 3 7 | 1 1 | 129 | | 0.699275 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.030562 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027109 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034260 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027109 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034260 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.030562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7879 %
Double Excitation Contribution (+/-): 0.2695 % / 0.9426 %
||T1||/||T2|| : 9.0278
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 | | 0.700615 |
| 3 7 | 1 1 | 129 | | -0.700615 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022785 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.037290 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034482 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.037290 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.034482 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022019
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256088 6.968521
Converged root to diff. 0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.825682945409710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8905 %
Double Excitation Contribution (+/-): 0.3479 % / 0.7616 %
||T1||/||T2|| : 9.4410
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 | | 0.699283 |
| 3 7 | 1 1 | 129 | | 0.699283 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.030516 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027070 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034220 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027070 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034220 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.030516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021066
*******************************************************************************
--------------------------
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= 0.949735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2860362600 7.7834425681
2 0.4247481153 11.5579841584
3 0.6334813306 17.2379038779
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.795735141009089
@@ 6 2 -195.657023285659932
@@ 6 3 -195.448290070341443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4217 %
Double Excitation Contribution : 4.5783 %
||T1||/||T2|| : 4.5653
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 | | 0.956597 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.048593 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.114374 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.088886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4481 %
Double Excitation Contribution : 5.5519 %
||T1||/||T2|| : 4.1245
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 | | 0.951427 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.061289 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.070262 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.123927 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.099368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7748 %
Double Excitation Contribution : 99.2252 %
||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 | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.083670 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.370972 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.336644 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.826834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.017604
Printed all double excitations greater than 0.199224
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= 0.633481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285448 7.767423
2 0.424497 11.551159
3 0.669184 18.209428
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= 0.669184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285506 7.769001
2 0.424529 11.552016
3 0.665716 18.115046
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= 0.665716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285498 7.768796
2 0.424523 11.551851
3 0.666054 18.124255
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= 0.666054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285499 7.768817
2 0.424523 11.551870
3 0.666023 18.123404
Converged root to diff. 0.000031 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.415748545144623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6195 %
Double Excitation Contribution : 4.3805 %
||T1||/||T2|| : 4.6721
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 | | 0.957359 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.045203 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.111409 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.085655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8227 %
Double Excitation Contribution : 5.1773 %
||T1||/||T2|| : 4.2796
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 | | 0.952960 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.055056 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.060603 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.120557 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.096092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194754
Printed all double excitations greater than 0.045507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4063 %
Double Excitation Contribution : 99.5937 %
||T1||/||T2|| : 0.0639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.058290 |
| 1 6 | 3 1 | 84 | | -0.013866 |
| 1 6 | 4 1 | 85 | | -0.014910 |
| 4 7 | 1 1 | 109 | | 0.013866 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.428365 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.260264 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.822197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.012749
Printed all double excitations greater than 0.199593
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= 0.424523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285158 7.759536
2 0.424320 11.546343
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= 0.424320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285157 7.759526
2 0.424320 11.546332
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.657451495750507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7470 %
Double Excitation Contribution : 4.2530 %
||T1||/||T2|| : 4.7447
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 | | 0.957857 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.043216 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.109363 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.083505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.041246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0394 %
Double Excitation Contribution : 4.9606 %
||T1||/||T2|| : 4.3771
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 | | 0.953848 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.051530 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.055478 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.118244 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.093826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194976
Printed all double excitations greater than 0.044545
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284996 7.755125
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284995 7.755118
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -195.796776052420057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8072 %
Double Excitation Contribution : 4.1928 %
||T1||/||T2|| : 4.7802
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 | | 0.958119 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.042276 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.108391 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.082488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040953
*******************************************************************************
--------------------------
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= 0.908790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2688754379 7.3164728445
2 0.4218070424 11.4779534930
3 0.6272215405 17.0675663224
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.812895963109355
@@ 6 2 -195.659964358587303
@@ 6 3 -195.454549860514760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6964 %
Double Excitation Contribution (+/-): 0.3285 % / 0.9751 %
||T1||/||T2|| : 8.7011
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 | | 0.974752 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.052211 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.036325 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.045194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1745 %
Double Excitation Contribution (+/-): 0.5210 % / 1.3045 %
||T1||/||T2|| : 7.3335
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 | | 0.972392 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.029986 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.035845 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.057592 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.041538 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.050813 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.038198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4569 %
Double Excitation Contribution (+/-): 73.9805 % / 25.5626 %
||T1||/||T2|| : 0.0678
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 | | 0.048984 |
| 1 6 | 3 1 | 84 | | -0.030133 |
| 4 7 | 1 1 | 109 | | 0.030133 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.402821 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.845962 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.245443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.013519
Printed all double excitations greater than 0.199543
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= 0.627222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268232 7.298964
2 0.421499 11.469561
3 0.655936 17.848929
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= 0.655936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268289 7.300528
2 0.421531 11.470442
3 0.653424 17.780573
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= 0.653424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268279 7.300243
2 0.421519 11.470118
3 0.653646 17.786623
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= 0.653646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268280 7.300269
2 0.421520 11.470147
3 0.653627 17.786089
Converged root to diff. 0.000020 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.428144653979217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7463 %
Double Excitation Contribution (+/-): 0.3160 % / 0.9377 %
||T1||/||T2|| : 8.8750
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 | | 0.974920 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.050807 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034919 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.043891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3102 %
Double Excitation Contribution (+/-): 0.4686 % / 1.2212 %
||T1||/||T2|| : 7.6276
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 | | 0.972891 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.027091 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.031760 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.056160 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.040196 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.049323 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.032935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7722 %
Double Excitation Contribution (+/-): 6.0510 % / 93.1768 %
||T1||/||T2|| : 0.0882
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 | | -0.062101 |
| 1 6 | 2 1 | 83 | | 0.057296 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.228078 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.468417 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.239147 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.765796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.017575
Printed all double excitations greater than 0.199226
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= 0.421520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267867 7.289021
2 0.421277 11.463532
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= 0.421277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267866 7.288998
2 0.421276 11.463505
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 -195.660495334987615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7815 %
Double Excitation Contribution (+/-): 0.3072 % / 0.9113 %
||T1||/||T2|| : 9.0039
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 | | 0.975043 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.049781 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033918 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.042921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3939 %
Double Excitation Contribution (+/-): 0.4386 % / 1.1675 %
||T1||/||T2|| : 7.8271
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 | | 0.973200 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029249 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.055094 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.039174 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.048224 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.029904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025346
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267639 7.282820
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267638 7.282800
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -195.814133417744728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8008 %
Double Excitation Contribution (+/-): 0.3024 % / 0.8969 %
||T1||/||T2|| : 9.0767
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 | | 0.975131 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.049211 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033368 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.042394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021902
*******************************************************************************
--------------------------
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= 0.949735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2860362600 7.7834425681
2 0.4247481153 11.5579841585
3 0.6334813306 17.2379038769
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.795735141008521
@@ 7 2 -195.657023285659108
@@ 7 3 -195.448290070377510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4217 %
Double Excitation Contribution : 4.5783 %
||T1||/||T2|| : 4.5653
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 | | 0.956597 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.048593 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.114374 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.088886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4481 %
Double Excitation Contribution : 5.5519 %
||T1||/||T2|| : 4.1245
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 | | 0.951427 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.070262 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.061289 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.099368 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.123927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7748 %
Double Excitation Contribution : 99.2252 %
||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 | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.083670 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.336644 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.370972 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.826834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.017604
Printed all double excitations greater than 0.199224
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= 0.633481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285448 7.767423
2 0.424497 11.551159
3 0.669184 18.209428
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= 0.669184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285506 7.769001
2 0.424529 11.552016
3 0.665716 18.115046
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= 0.665716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285498 7.768796
2 0.424523 11.551851
3 0.666054 18.124255
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= 0.666054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285499 7.768817
2 0.424523 11.551870
3 0.666023 18.123404
Converged root to diff. 0.000031 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.415748545144567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6195 %
Double Excitation Contribution : 4.3805 %
||T1||/||T2|| : 4.6721
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 | | 0.957359 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.045203 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.111409 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.085655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8227 %
Double Excitation Contribution : 5.1773 %
||T1||/||T2|| : 4.2796
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 | | 0.952960 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.060603 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.055056 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.096092 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.120557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194754
Printed all double excitations greater than 0.045507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4063 %
Double Excitation Contribution : 99.5937 %
||T1||/||T2|| : 0.0639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.058290 |
| 1 7 | 3 1 | 92 | | 0.013866 |
| 1 7 | 4 1 | 93 | | -0.014910 |
| 4 6 | 1 1 | 82 | | 0.013866 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.260264 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.428365 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.822197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.012749
Printed all double excitations greater than 0.199593
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= 0.424523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285158 7.759536
2 0.424320 11.546343
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= 0.424320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285157 7.759526
2 0.424320 11.546332
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.657451495750507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7470 %
Double Excitation Contribution : 4.2530 %
||T1||/||T2|| : 4.7447
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 | | 0.957857 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.043216 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.109363 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.083505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.041246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0394 %
Double Excitation Contribution : 4.9606 %
||T1||/||T2|| : 4.3771
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 | | 0.953848 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.055478 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.051530 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.093826 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.118244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194976
Printed all double excitations greater than 0.044545
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284996 7.755125
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284995 7.755118
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -195.796776052420086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8072 %
Double Excitation Contribution : 4.1928 %
||T1||/||T2|| : 4.7802
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 | | 0.958119 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.042276 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.108391 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.082488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040953
*******************************************************************************
--------------------------
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= 0.908790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2688754366 7.3164728101
2 0.4218070424 11.4779534936
3 0.6272215580 17.0675667982
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.812895964376196
@@ 7 2 -195.659964358566583
@@ 7 3 -195.454549843028360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6964 %
Double Excitation Contribution (+/-): 0.3285 % / 0.9751 %
||T1||/||T2|| : 8.7011
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 | | 0.974752 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.036325 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.052211 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.045194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1745 %
Double Excitation Contribution (+/-): 0.5210 % / 1.3045 %
||T1||/||T2|| : 7.3335
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 | | 0.972392 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.038198 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.035845 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.029986 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.041538 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.050813 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.057592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4570 %
Double Excitation Contribution (+/-): 73.9809 % / 25.5621 %
||T1||/||T2|| : 0.0678
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 | | 0.048985 |
| 1 7 | 3 1 | 92 | | 0.030120 |
| 4 6 | 1 1 | 82 | | 0.030146 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.845965 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.403096 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.245161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.013520
Printed all double excitations greater than 0.199543
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= 0.627222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268232 7.298964
2 0.421499 11.469561
3 0.655936 17.848929
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= 0.655936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268290 7.300529
2 0.421531 11.470443
3 0.653424 17.780572
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= 0.653424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268279 7.300241
2 0.421519 11.470118
3 0.653646 17.786621
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= 0.653646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268280 7.300267
2 0.421520 11.470147
3 0.653627 17.786086
Converged root to diff. 0.000020 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.428144741101420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7463 %
Double Excitation Contribution (+/-): 0.3160 % / 0.9377 %
||T1||/||T2|| : 8.8750
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 | | 0.974920 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034919 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.050807 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.043892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3102 %
Double Excitation Contribution (+/-): 0.4686 % / 1.2212 %
||T1||/||T2|| : 7.6275
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 | | 0.972891 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.032936 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.031760 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.027091 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.040195 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.049323 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.056160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7723 %
Double Excitation Contribution (+/-): 6.0528 % / 93.1749 %
||T1||/||T2|| : 0.0882
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 | | -0.062107 |
| 1 7 | 2 1 | 91 | | 0.057302 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.239187 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.468425 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.228082 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.765798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.017576
Printed all double excitations greater than 0.199226
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= 0.421520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267867 7.289021
2 0.421277 11.463532
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= 0.421277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267866 7.288998
2 0.421276 11.463505
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 -195.660495334972637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7815 %
Double Excitation Contribution (+/-): 0.3072 % / 0.9113 %
||T1||/||T2|| : 9.0039
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 | | 0.975043 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033918 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.049781 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.042921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3939 %
Double Excitation Contribution (+/-): 0.4386 % / 1.1675 %
||T1||/||T2|| : 7.8271
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 | | 0.973200 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.029904 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029249 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.039174 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.048224 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.055094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025346
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267639 7.282820
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267638 7.282800
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -195.814133418655842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8008 %
Double Excitation Contribution (+/-): 0.3024 % / 0.8969 %
||T1||/||T2|| : 9.0767
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 | | 0.975131 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033368 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.049211 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.042394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021902
*******************************************************************************
--------------------------
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= 0.948345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2847999109 7.7497997989
2 0.2906405834 7.9087325825
3 0.6084951445 16.5579951675
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.796971490063498
@@ 8 2 -195.791130817557047
@@ 8 3 -195.473276256457183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3716 %
Double Excitation Contribution : 4.6284 %
||T1||/||T2|| : 4.5394
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 | | 0.688987 |
| 3 6 | 1 1 | 55 | | 0.688987 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.084506 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.073449 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.084506 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.073449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5973 %
Double Excitation Contribution : 4.4027 %
||T1||/||T2|| : 4.6597
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 | | 0.689721 |
| 3 6 | 1 1 | 55 | | -0.689721 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.085228 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.070449 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.085228 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.070449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1335 %
Double Excitation Contribution : 99.8665 %
||T1||/||T2|| : 0.0366
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 | | 0.025565 |
| 3 6 | 1 1 | 55 | | -0.025565 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.691371 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.691371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.007308
Printed all double excitations greater than 0.199866
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= 0.608495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283977 7.727396
2 0.289785 7.885441
3 0.646672 17.596830
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= 0.646672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284057 7.729571
2 0.289867 7.887687
3 0.642983 17.496466
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= 0.642983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284047 7.729314
2 0.289857 7.887417
3 0.643345 17.506306
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= 0.643345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284048 7.729339
2 0.289858 7.887444
3 0.643310 17.505344
Converged root to diff. 0.000035 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.438461832370393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5682 %
Double Excitation Contribution : 4.4318 %
||T1||/||T2|| : 4.6437
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 | | 0.689697 |
| 3 6 | 1 1 | 55 | | 0.689697 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.081857 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.070852 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.081857 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.070852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7885 %
Double Excitation Contribution : 4.2115 %
||T1||/||T2|| : 4.7691
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 | | 0.690411 |
| 3 6 | 1 1 | 55 | | -0.690411 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.082542 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.067790 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.082542 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.067790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0982 %
Double Excitation Contribution : 99.9018 %
||T1||/||T2|| : 0.0313
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 | | 0.021858 |
| 3 6 | 1 1 | 55 | | -0.021858 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.689460 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.689460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.006266
Printed all double excitations greater than 0.199902
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= 0.289858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283431 7.712539
2 0.289214 7.869914
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= 0.289214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283429 7.712505
2 0.289213 7.869878
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -195.792558700495931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7350 %
Double Excitation Contribution : 4.2650 %
||T1||/||T2|| : 4.7378
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 | | 0.690300 |
| 3 6 | 1 1 | 55 | | 0.690300 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.079571 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.068617 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.079571 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.068617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9503 %
Double Excitation Contribution : 4.0497 %
||T1||/||T2|| : 4.8675
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 | | 0.690997 |
| 3 6 | 1 1 | 55 | | -0.690997 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.080218 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.065521 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.080218 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.065521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040248
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283421 7.712289
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.798349991882134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7373 %
Double Excitation Contribution : 4.2627 %
||T1||/||T2|| : 4.7391
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 | | 0.690309 |
| 3 6 | 1 1 | 55 | | 0.690309 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.079544 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.068591 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.079544 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.068591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041293
*******************************************************************************
--------------------------
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= 0.895704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2766001840 7.5266738799
2 0.2922511291 7.9525577603
3 0.6006577899 16.3447299010
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.805171216959792
@@ 8 2 -195.789520271858549
@@ 8 3 -195.481113611032754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6857 %
Double Excitation Contribution (+/-): 0.2929 % / 1.0214 %
||T1||/||T2|| : 8.6651
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 | | 0.700248 |
| 3 6 | 1 1 | 55 | | 0.700248 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.024818 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040096 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024818 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036259 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040096 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5643 %
Double Excitation Contribution (+/-): 0.3240 % / 1.1118 %
||T1||/||T2|| : 8.2855
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 | | -0.700410 |
| 3 6 | 1 1 | 55 | | 0.700410 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.024712 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040094 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024712 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.037663 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.040094 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.037663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1748 %
Double Excitation Contribution (+/-): 98.2999 % / 1.5253 %
||T1||/||T2|| : 0.0418
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 | | -0.029365 |
| 3 6 | 1 1 | 55 | | 0.029365 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.968684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.008362
Printed all double excitations greater than 0.199825
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= 0.600658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275768 7.504039
2 0.291550 7.933469
3 0.630893 17.167482
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= 0.630893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275845 7.506114
2 0.291612 7.935178
3 0.628166 17.093258
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= 0.628166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275832 7.505762
2 0.291600 7.934833
3 0.628415 17.100032
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= 0.628415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275833 7.505794
2 0.291601 7.934865
3 0.628392 17.099414
Converged root to diff. 0.000023 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.453379475546143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7374 %
Double Excitation Contribution (+/-): 0.2809 % / 0.9817 %
||T1||/||T2|| : 8.8431
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 | | 0.700433 |
| 3 6 | 1 1 | 55 | | 0.700433 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.023782 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.038964 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.023782 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.035094 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.038964 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.035094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6247 %
Double Excitation Contribution (+/-): 0.3092 % / 1.0661 %
||T1||/||T2|| : 8.4683
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 | | -0.700625 |
| 3 6 | 1 1 | 55 | | 0.700625 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.023684 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.038924 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.023684 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036522 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.038924 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.036522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1357 %
Double Excitation Contribution (+/-): 98.2305 % / 1.6339 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.025847 |
| 3 6 | 1 1 | 55 | | 0.025847 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.966210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.007367
Printed all double excitations greater than 0.199864
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= 0.291601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275129 7.486635
2 0.291007 7.918714
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= 0.291007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275127 7.486575
2 0.291005 7.918655
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -195.790766165492073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7860 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9441 %
||T1||/||T2|| : 9.0206
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 | | 0.700608 |
| 3 6 | 1 1 | 55 | | 0.700608 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022822 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037875 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022822 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.033985 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037875 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.033985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6808 %
Double Excitation Contribution (+/-): 0.2959 % / 1.0233 %
||T1||/||T2|| : 8.6488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.700826 |
| 3 6 | 1 1 | 55 | | 0.700826 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037800 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.035413 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.037800 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.035413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022972
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275105 7.485978
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.806666777581228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7879 %
Double Excitation Contribution (+/-): 0.2694 % / 0.9427 %
||T1||/||T2|| : 9.0276
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 | | 0.700615 |
| 3 6 | 1 1 | 55 | | 0.700615 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022789 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037838 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022789 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.033947 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037838 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.033947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022019
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -195.5373604893
Total MP2 energy: -196.0713880864
Total CC2 energy: -196.0732816292
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5894572 | 16.03995 | 129370.906 | 97.81 |
| ^1Ag | 2 | 0.6984488 | 19.00576 | 153291.782 | 96.34 |
| ^1Ag | 3 | 1.1912148 | 32.41460 | 261441.421 | 81.53 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5484056 | 14.92288 | 120361.112 | 99.32 |
| ^3Ag | 2 | 0.5700852 | 15.51281 | 125119.236 | 99.21 |
| ^3Ag | 3 | 1.1296120 | 30.73830 | 247921.164 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2742243 | 7.46202 | 60185.276 | 95.98 |
| ^1B3u | 2 | 0.9223264 | 25.09778 | 202427.251 | 95.94 |
| ^1B3u | 3 | 1.1911122 | 32.41181 | 261418.912 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2619942 | 7.12922 | 57501.072 | 98.72 |
| ^3B3u | 2 | 0.9005839 | 24.50613 | 197655.309 | 98.79 |
| ^3B3u | 3 | 1.1803234 | 32.11823 | 259051.040 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2742239 | 7.46201 | 60185.197 | 95.98 |
| ^1B2u | 2 | 0.9223267 | 25.09779 | 202427.307 | 95.94 |
| ^1B2u | 3 | 1.1911130 | 32.41183 | 261419.090 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2619940 | 7.12922 | 57501.032 | 98.72 |
| ^3B2u | 2 | 0.9005842 | 24.50614 | 197655.376 | 98.79 |
| ^3B2u | 3 | 1.1803210 | 32.11817 | 259050.516 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5869385 | 15.97141 | 128818.104 | 97.34 |
| ^1B1g | 2 | 0.5894568 | 16.03994 | 129370.812 | 96.94 |
| ^1B1g | 3 | 1.2223612 | 33.26214 | 268277.263 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5700859 | 15.51283 | 125119.400 | 99.21 |
| ^3B1g | 2 | 0.5863445 | 15.95524 | 128687.734 | 99.08 |
| ^3B1g | 3 | 1.2223595 | 33.26209 | 268276.891 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2783575 | 7.57449 | 61092.401 | 96.83 |
| ^1B1u | 2 | 0.2992437 | 8.14284 | 65676.409 | 96.43 |
| ^1B1u | 3 | 1.1662069 | 31.73410 | 255952.826 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2506545 | 6.82066 | 55012.302 | 99.09 |
| ^3B1u | 2 | 0.2693240 | 7.32868 | 59109.786 | 99.01 |
| ^3B1u | 3 | 1.1263446 | 30.64940 | 247204.068 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2808522 | 7.64238 | 61639.941 | 96.87 |
| ^1B2g | 2 | 0.4181275 | 11.37783 | 91768.375 | 96.44 |
| ^1B2g | 3 | 0.9627342 | 26.19733 | 211295.736 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2633352 | 7.16572 | 57795.402 | 99.04 |
| ^3B2g | 2 | 0.4148676 | 11.28912 | 91052.903 | 98.81 |
| ^3B2g | 3 | 0.9426069 | 25.64964 | 206878.309 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2808522 | 7.64238 | 61639.939 | 96.87 |
| ^1B3g | 2 | 0.4181274 | 11.37783 | 91768.359 | 96.44 |
| ^1B3g | 3 | 0.9627341 | 26.19733 | 211295.713 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2633352 | 7.16571 | 57795.389 | 99.04 |
| ^3B3g | 2 | 0.4148681 | 11.28913 | 91053.020 | 98.81 |
| ^3B3g | 3 | 0.9426089 | 25.64969 | 206878.739 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2783574 | 7.57449 | 61092.386 | 96.83 |
| ^1Au | 2 | 0.2838198 | 7.72313 | 62291.249 | 96.97 |
| ^1Au | 3 | 1.2891625 | 35.07990 | 282938.468 | 0.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2693240 | 7.32868 | 59109.779 | 99.01 |
| ^3Au | 2 | 0.2851930 | 7.76050 | 62592.638 | 98.93 |
| ^3Au | 3 | 1.2891149 | 35.07860 | 282928.006 | 0.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.4838244044
2 ^1Ag -195.3748328739
3 ^1Ag -194.8820668541
1 ^3Ag -195.5248760463
2 ^3Ag -195.5031964360
3 ^3Ag -194.9436696781
1 ^1B3u -195.7990573308
2 ^1B3u -195.1509551989
3 ^1B3u -194.8821694146
1 ^3B3u -195.8112874656
2 ^3B3u -195.1726977697
3 ^3B3u -194.8929582304
1 ^1B2u -195.7990576937
2 ^1B2u -195.1509549473
3 ^1B2u -194.8821686036
1 ^3B2u -195.8112876474
2 ^3B2u -195.1726974613
3 ^3B2u -194.8929606186
1 ^1B1g -195.4863431564
2 ^1B1g -195.4838248345
3 ^1B1g -194.8509204669
1 ^3B1g -195.5031956891
2 ^3B1g -195.4869371644
3 ^3B1g -194.8509221622
1 ^1B1u -195.7949241655
2 ^1B1u -195.7740378885
3 ^1B1u -194.9070747327
1 ^3B1u -195.8226271362
2 ^3B1u -195.8039576239
3 ^3B1u -194.9469370084
1 ^1B2g -195.7924293883
2 ^1B2g -195.6551541413
3 ^1B2g -195.1105474096
1 ^3B2g -195.8099463976
2 ^3B2g -195.6584140732
3 ^3B2g -195.1306746894
1 ^1B3g -195.7924294005
2 ^1B3g -195.6551542149
3 ^1B3g -195.1105475150
1 ^3B3g -195.8099464564
2 ^3B3g -195.6584135419
3 ^3B3g -195.1306727281
1 ^1Au -195.7949242343
2 ^1Au -195.7894618108
3 ^1Au -194.7841191034
1 ^3Au -195.8039576580
2 ^3Au -195.7880885830
3 ^3Au -194.7841667683
Total SCF energy: -195.5373604893
Total RSTAR energy: -196.0732816292
Total CCSD energy: -196.0695033304
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5887405 | 16.02044 | 129213.610 | 97.55 |
| ^1Ag | 2 | 0.7134526 | 19.41403 | 156584.744 | 96.78 |
| ^1Ag | 3 | 0.8490362 | 23.10345 | 186341.897 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5473004 | 14.89280 | 120118.542 | 99.35 |
| ^3Ag | 2 | 0.5695647 | 15.49864 | 125005.004 | 99.20 |
| ^3Ag | 3 | 0.9117272 | 24.80936 | 200100.985 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2843224 | 7.73681 | 62401.549 | 96.42 |
| ^1B3u | 2 | 0.8755999 | 23.82629 | 192171.965 | 0.03 |
| ^1B3u | 3 | 0.9234980 | 25.12966 | 202684.378 | 87.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2707500 | 7.36748 | 59422.751 | 98.94 |
| ^3B3u | 2 | 0.8361994 | 22.75414 | 183524.547 | 0.08 |
| ^3B3u | 3 | 0.8735416 | 23.77028 | 191720.223 | 9.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2843224 | 7.73681 | 62401.549 | 96.42 |
| ^1B2u | 2 | 0.8755999 | 23.82629 | 192171.965 | 0.03 |
| ^1B2u | 3 | 0.9234980 | 25.12966 | 202684.378 | 87.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2707500 | 7.36748 | 59422.751 | 98.94 |
| ^3B2u | 2 | 0.8361994 | 22.75414 | 183524.547 | 0.08 |
| ^3B2u | 3 | 0.8735416 | 23.77028 | 191720.223 | 9.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5866859 | 15.96454 | 128762.672 | 97.02 |
| ^1B1g | 2 | 0.5887407 | 16.02045 | 129213.637 | 96.50 |
| ^1B1g | 3 | 0.8490370 | 23.10347 | 186342.085 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5695647 | 15.49864 | 125005.006 | 99.20 |
| ^3B1g | 2 | 0.5856919 | 15.93749 | 128544.503 | 99.04 |
| ^3B1g | 3 | 0.8102636 | 22.04839 | 177832.296 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2822523 | 7.68048 | 61947.229 | 96.82 |
| ^1B1u | 2 | 0.3048572 | 8.29559 | 66908.426 | 96.57 |
| ^1B1u | 3 | 0.9725131 | 26.46343 | 213441.959 | 0.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2532609 | 6.89158 | 55584.343 | 99.18 |
| ^3B1u | 2 | 0.2729402 | 7.42708 | 59903.439 | 99.11 |
| ^3B1u | 3 | 0.9351403 | 25.44646 | 205239.573 | 1.07 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2848000 | 7.74980 | 62506.378 | 96.89 |
| ^1B2g | 2 | 0.4244839 | 11.55079 | 93163.448 | 96.62 |
| ^1B2g | 3 | 0.9497353 | 25.84361 | 208442.793 | 35.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2663634 | 7.24812 | 58460.006 | 99.11 |
| ^3B2g | 2 | 0.4207030 | 11.44791 | 92333.625 | 98.96 |
| ^3B2g | 3 | 0.9087901 | 24.72944 | 199456.363 | 1.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2848000 | 7.74980 | 62506.378 | 96.89 |
| ^1B3g | 2 | 0.4244839 | 11.55079 | 93163.448 | 96.62 |
| ^1B3g | 3 | 0.9497353 | 25.84361 | 208442.793 | 35.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2663634 | 7.24812 | 58460.006 | 99.11 |
| ^3B3g | 2 | 0.4207030 | 11.44791 | 92333.625 | 98.96 |
| ^3B3g | 3 | 0.9087901 | 24.72944 | 199456.363 | 1.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2822523 | 7.68048 | 61947.213 | 96.82 |
| ^1Au | 2 | 0.2878105 | 7.83172 | 63167.098 | 97.00 |
| ^1Au | 3 | 0.9483449 | 25.80578 | 208137.635 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2729402 | 7.42708 | 59903.439 | 99.11 |
| ^3Au | 2 | 0.2895260 | 7.87840 | 63543.619 | 99.04 |
| ^3Au | 3 | 0.8957038 | 24.37334 | 196584.252 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.4807627964
2 ^1Ag -195.3560507352
3 ^1Ag -195.2204671698
1 ^3Ag -195.5222029760
2 ^3Ag -195.4999386164
3 ^3Ag -195.1577761485
1 ^1B3u -195.7851809486
2 ^1B3u -195.1939034242
3 ^1B3u -195.1460053468
1 ^3B3u -195.7987533537
2 ^3B3u -195.2333039573
3 ^3B3u -195.1959617132
1 ^1B2u -195.7851809487
2 ^1B2u -195.1939034238
3 ^1B2u -195.1460053466
1 ^3B2u -195.7987533540
2 ^3B2u -195.2333039573
3 ^3B2u -195.1959617132
1 ^1B1g -195.4828174213
2 ^1B1g -195.4807626765
3 ^1B1g -195.2204663100
1 ^3B1g -195.4999386101
2 ^3B1g -195.4838114764
3 ^3B1g -195.2592397632
1 ^1B1u -195.7872509857
2 ^1B1u -195.7646461062
3 ^1B1u -195.0969901975
1 ^3B1u -195.8162424277
2 ^3B1u -195.7965631750
3 ^3B1u -195.1343630187
1 ^1B2g -195.7847033126
2 ^1B2g -195.6450194231
3 ^1B2g -195.1197680755
1 ^3B2g -195.8031399418
2 ^3B2g -195.6488003761
3 ^3B2g -195.1607132624
1 ^1B3g -195.7847033127
2 ^1B3g -195.6450194231
3 ^1B3g -195.1197680752
1 ^3B3g -195.8031399423
2 ^3B3g -195.6488003778
3 ^3B3g -195.1607132630
1 ^1Au -195.7872510567
2 ^1Au -195.7816928545
3 ^1Au -195.1211584778
1 ^3Au -195.7965631751
2 ^3Au -195.7799772976
3 ^3Au -195.1737995655
Total SCF energy: -195.5373604893
Total RSTAR energy: -196.0695033304
Total CC3 energy: -196.0817714010
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5871863 | 15.97815 | 128872.500 | 95.40 |
| ^1Ag | 2 | 0.6238027 | 16.97453 | 136908.864 | 4.09 |
| ^1Ag | 3 | 0.6437733 | 17.51796 | 141291.897 | 0.15 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5494525 | 14.95136 | 120590.881 | 98.93 |
| ^3Ag | 2 | 0.5701632 | 15.51493 | 125136.367 | 98.62 |
| ^3Ag | 3 | 0.6553417 | 17.83276 | 143830.881 | 4.36 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2845997 | 7.74435 | 62462.423 | 94.89 |
| ^1B3u | 2 | 0.6243658 | 16.98986 | 137032.462 | 0.06 |
| ^1B3u | 3 | 0.7456215 | 20.28939 | 163644.994 | 1.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2722083 | 7.40716 | 59742.811 | 98.47 |
| ^3B3u | 2 | 0.6042830 | 16.44338 | 132624.793 | 0.06 |
| ^3B3u | 3 | 0.6394306 | 17.39979 | 140338.802 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2845997 | 7.74435 | 62462.423 | 94.89 |
| ^1B2u | 2 | 0.6243658 | 16.98986 | 137032.462 | 0.06 |
| ^1B2u | 3 | 0.7456215 | 20.28939 | 163644.994 | 1.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2722083 | 7.40716 | 59742.811 | 98.47 |
| ^3B2u | 2 | 0.6042830 | 16.44338 | 132624.793 | 0.06 |
| ^3B2u | 3 | 0.6394306 | 17.39979 | 140338.802 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5866011 | 15.96223 | 128744.062 | 95.08 |
| ^1B1g | 2 | 0.5871865 | 15.97816 | 128872.545 | 92.77 |
| ^1B1g | 3 | 0.6238080 | 16.97468 | 136910.035 | 2.27 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5701666 | 15.51502 | 125137.113 | 98.62 |
| ^3B1g | 2 | 0.5769296 | 15.69905 | 126621.409 | 54.01 |
| ^3B1g | 3 | 0.5876507 | 15.99079 | 128974.424 | 92.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2834197 | 7.71224 | 62203.429 | 95.74 |
| ^1B1u | 2 | 0.3052363 | 8.30590 | 66991.622 | 95.26 |
| ^1B1u | 3 | 0.6929431 | 18.85594 | 152083.423 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2560885 | 6.96852 | 56204.919 | 98.89 |
| ^3B1u | 2 | 0.2750977 | 7.48579 | 60376.958 | 98.79 |
| ^3B1u | 3 | 0.6592576 | 17.93931 | 144690.319 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2849953 | 7.75512 | 62549.248 | 95.81 |
| ^1B2g | 2 | 0.4243199 | 11.54633 | 93127.454 | 95.04 |
| ^1B2g | 3 | 0.6660229 | 18.12340 | 146175.119 | 0.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2676380 | 7.28280 | 58739.747 | 98.80 |
| ^3B2g | 2 | 0.4212761 | 11.46350 | 92459.408 | 98.39 |
| ^3B2g | 3 | 0.6536267 | 17.78609 | 143454.488 | 0.77 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2849953 | 7.75512 | 62549.248 | 95.81 |
| ^1B3g | 2 | 0.4243199 | 11.54633 | 93127.454 | 95.04 |
| ^1B3g | 3 | 0.6660229 | 18.12340 | 146175.119 | 0.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2676380 | 7.28280 | 58739.747 | 98.80 |
| ^3B3g | 2 | 0.4212761 | 11.46350 | 92459.408 | 98.39 |
| ^3B3g | 3 | 0.6536267 | 17.78609 | 143454.469 | 0.77 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2834214 | 7.71229 | 62203.809 | 95.74 |
| ^1Au | 2 | 0.2892127 | 7.86988 | 63474.850 | 95.95 |
| ^1Au | 3 | 0.6433096 | 17.50534 | 141190.129 | 0.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2751046 | 7.48598 | 60378.485 | 98.79 |
| ^3Au | 2 | 0.2910052 | 7.91866 | 63868.266 | 98.68 |
| ^3Au | 3 | 0.6283919 | 17.09941 | 137916.085 | 0.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.4945850824
2 ^1Ag -195.4579687106
3 ^1Ag -195.4379981424
1 ^3Ag -195.5323189127
2 ^3Ag -195.5116081558
3 ^3Ag -195.4264296806
1 ^1B3u -195.7971716606
2 ^1B3u -195.4574055568
3 ^1B3u -195.3361499395
1 ^3B3u -195.8095631212
2 ^3B3u -195.4774883775
3 ^3B3u -195.4423407627
1 ^1B2u -195.7971716606
2 ^1B2u -195.4574055568
3 ^1B2u -195.3361499395
1 ^3B2u -195.8095631212
2 ^3B2u -195.4774883775
3 ^3B2u -195.4423407627
1 ^1B1g -195.4951702852
2 ^1B1g -195.4945848734
3 ^1B1g -195.4579633765
1 ^3B1g -195.5116047569
2 ^3B1g -195.5048418049
3 ^3B1g -195.4941206791
1 ^1B1u -195.7983517230
2 ^1B1u -195.7765351072
3 ^1B1u -195.3888283331
1 ^3B1u -195.8256829454
2 ^3B1u -195.8066737341
3 ^3B1u -195.4225137946
1 ^1B2g -195.7967760524
2 ^1B2g -195.6574514958
3 ^1B2g -195.4157485451
1 ^3B2g -195.8141334177
2 ^3B2g -195.6604953350
3 ^3B2g -195.4281446540
1 ^1B3g -195.7967760524
2 ^1B3g -195.6574514958
3 ^1B3g -195.4157485451
1 ^3B3g -195.8141334187
2 ^3B3g -195.6604953350
3 ^3B3g -195.4281447411
1 ^1Au -195.7983499919
2 ^1Au -195.7925587005
3 ^1Au -195.4384618324
1 ^3Au -195.8066667776
2 ^3Au -195.7907661655
3 ^3Au -195.4533794755
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 158018.100 39623.179
Date and time (Linux) : Thu Jan 23 07:04:34 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 43 hours 53 minutes 42 seconds
Total wall time used in DALTON: 11 hours 0 minutes 24 seconds
Date and time (Linux) : Thu Jan 23 07:04:34 2020
Host name : nazare089.cluster
Reference in New Issue Copy Permalink