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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 20:10:12 2020
Host name : nazare065.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 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.50000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.940426 0.000000 1.000000 0.000000
IC 23.940426 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21109.86 MHz ( 0.704149 cm-1)
@ Nuclear repulsion energy : 27.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.29 seconds
Total CPU time used in HERMIT: 2.47 seconds
Total wall time used in HERMIT: 0.62 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
-26.384509 -1.713452 -0.797572
Huckel EHT eigenvalues for symmetry : 2
-0.780948
Huckel EHT eigenvalues for symmetry : 3
-0.780948
Huckel EHT eigenvalues for symmetry : 5
-26.383495 -1.489650 -0.601723
Huckel EHT eigenvalues for symmetry : 6
-0.679052
Huckel EHT eigenvalues for symmetry : 7
-0.679052
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:10:13 2020
Host name : nazare065.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.648213812 1.84D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002300
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.727883702 3.40D-01 -7.97D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001509
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.731760338 6.49D-02 -3.88D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002379
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.732125013 2.36D-02 -3.65D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001903
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.732154073 5.37D-03 -2.91D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002072
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.732155453 8.25D-04 -1.38D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002025
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.732155497 7.76D-05 -4.36D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002029
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.732155497 6.25D-06 -2.72D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002029
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.732155497 6.46D-07 -3.04D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.732155497147 6.46D-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 -26.44059481 -1.69802106 -0.69067129 0.45182673 0.67022347
1.47053330 1.77338962 1.99466028 2.18216474 3.92772857
4.23591959 5.07381963 5.20139232 5.24450388 6.15960287
11.03851021 11.78857191 11.79190370 11.91768455 14.14450843
14.86570162 14.88181342 15.00457427
2 B3u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962
4.45911862 5.11950754 5.29664033 11.64912170 11.87023712
14.28213809 14.87607459 15.00427625 15.13952538 31.17493138
33.75475754
3 B2u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962
4.45911862 5.11950754 5.29664033 11.64912170 11.87023712
14.28213809 14.87607459 15.00427625 15.13952538 31.17493138
33.75475754
4 B1g 1.47053330 4.23591959 5.20139232 11.78857191 11.91768455
14.88181342 15.00457427 31.20218817
5 B1u -26.44042497 -1.53570966 -0.02129679 0.52101793 0.87886569
1.68197412 2.02024030 2.30789077 3.16272101 4.71652868
5.10721412 5.33783250 5.43222026 5.56866486 7.09207860
11.20724553 11.91882713 11.92992244 12.41796705 14.60529422
14.90529860 14.94372165
6 B2g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802
5.01285137 5.24111467 5.91253658 11.89064889 12.15004742
14.33777787 14.86340463 15.17554417 15.85450194 31.51997375
34.12406833
7 B3g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802
5.01285137 5.24111467 5.91253658 11.89064889 12.15004742
14.33777787 14.86340463 15.17554417 15.85450194 31.51997375
34.12406833
8 Au 1.68197412 4.71652868 5.33783250 11.91882713 11.92992244
14.90529860 15.28770830 31.34375476
E(LUMO) : -0.02129679 au (symmetry 5)
- E(HOMO) : -0.69067129 au (symmetry 1)
------------------------------------------
gap : 0.66937449 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.577 0.291
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.732155497147
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -225.732155497147
@ Final gradient norm: 0.000000645804
Date and time (Linux) : Wed Jan 22 20:10:13 2020
Host name : nazare065.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 0.7082 -0.0049 0.0016 -0.0863 -0.0180 0.0000 0.0821
2 F :s 0.0039 0.6648 0.1263 -0.0483 -0.0210 0.0000 0.6195
3 F :s -0.0001 0.0033 -0.0013 0.8709 0.2463 -0.0000 -0.7360
4 F :s -0.0013 0.0031 -0.0016 -0.0529 -0.0237 0.0000 0.9816
5 F :s -0.0017 -0.0207 0.0652 -3.1267 -0.5471 0.0000 0.9024
6 F :pz -0.0038 -0.0515 0.6293 0.0656 -0.2795 0.0000 -0.2456
7 F :pz 0.0019 0.0011 -0.0121 -0.1026 0.6301 -0.0000 0.1958
8 F :pz 0.0024 -0.0050 0.0329 0.5047 -2.8661 0.0000 -0.9022
9 F :pz 0.0009 0.0069 0.0052 -0.3019 1.3075 -0.0000 0.4189
10 F :dxx -0.0006 0.0015 0.0007 0.0319 0.0071 -0.0034 -0.0226
11 F :dyy -0.0006 0.0015 0.0007 0.0319 0.0071 0.0034 -0.0226
12 F :dzz -0.0001 0.0012 -0.0012 0.0310 0.0057 0.0000 -0.0304
13 F :dxx 0.0013 -0.0019 0.0006 0.0581 0.0110 -0.0284 -0.0331
14 F :dyy 0.0013 -0.0019 0.0006 0.0581 0.0110 0.0284 -0.0331
15 F :dzz -0.0008 0.0011 -0.0035 0.0662 0.0382 -0.0000 -0.0911
16 F :dxx 0.0001 0.0012 -0.0009 0.5708 0.1488 -0.3598 -0.2160
17 F :dyy 0.0001 0.0012 -0.0009 0.5708 0.1488 0.3598 -0.2160
18 F :dzz 0.0001 0.0061 -0.0194 0.5796 0.1868 -0.0000 -0.7224
19 F :fxxz -0.0001 -0.0002 0.0002 -0.0029 0.0130 -0.0012 0.0009
20 F :fyyz -0.0001 -0.0002 0.0002 -0.0029 0.0130 0.0012 0.0009
21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 0.0109 0.0000 0.0058
22 F :fxxz -0.0001 0.0007 -0.0032 -0.0557 0.2871 0.0093 0.1081
23 F :fyyz -0.0001 0.0007 -0.0032 -0.0557 0.2871 -0.0093 0.1081
24 F :fzzz -0.0001 -0.0012 0.0004 -0.0516 0.3001 0.0000 0.0788
25 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 0.0078 -0.0117
26 F :g500 -0.0003 0.0006 0.0002 0.0216 0.0069 -0.0000 -0.0233
27 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 0.0070 -0.0155
28 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 -0.0078 -0.0117
29 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 -0.0070 -0.0155
Orbital 8 9 10 11 12 13
1 F :s -0.2165 0.0074 0.1065 0.0000 -0.3668 0.0000
2 F :s -1.2415 -0.0123 0.2113 0.0000 -0.7834 0.0000
3 F :s 2.2056 0.0798 -1.5433 -0.0000 5.0158 0.0000
4 F :s -2.2839 -0.0583 2.4845 0.0000 -8.1163 -0.0000
5 F :s -3.5114 -0.0183 0.8383 0.0000 -2.6256 -0.0000
6 F :pz -0.1053 0.7294 0.2271 -0.0000 0.2697 -0.0000
7 F :pz 0.0775 1.7699 -0.5668 0.0000 -0.5461 0.0000
8 F :pz -0.2615 -7.3810 3.0321 0.0000 3.0513 -0.0000
9 F :pz 0.2244 0.8971 -0.3639 -0.0000 -0.3260 0.0000
10 F :dxx 0.0738 0.0002 -0.0591 -0.0046 0.1540 -0.0741
11 F :dyy 0.0738 0.0002 -0.0591 0.0046 0.1540 0.0741
12 F :dzz 0.0657 -0.0084 -0.0160 -0.0000 0.1562 -0.0000
13 F :dxx 0.1655 0.0008 -0.0860 -0.0044 0.3695 -0.0207
14 F :dyy 0.1655 0.0008 -0.0860 0.0044 0.3695 0.0207
15 F :dzz 0.1534 0.0349 -0.1880 0.0000 0.3890 0.0000
16 F :dxx 1.3405 0.1009 -0.3616 -0.0127 1.3167 0.2381
17 F :dyy 1.3405 0.1009 -0.3616 0.0127 1.3167 -0.2381
18 F :dzz 0.9933 -0.0820 -0.5071 -0.0000 1.2944 0.0000
19 F :fxxz -0.0014 0.0297 -0.0451 0.0353 -0.0352 -0.0017
20 F :fyyz -0.0014 0.0297 -0.0451 -0.0353 -0.0352 0.0017
21 F :fzzz -0.0008 0.0286 -0.0165 -0.0000 -0.0312 -0.0000
22 F :fxxz 0.0228 0.7829 -0.2352 -0.3590 -0.4280 0.0344
23 F :fyyz 0.0228 0.7829 -0.2352 0.3590 -0.4280 -0.0344
24 F :fzzz 0.0302 0.8181 -0.5848 -0.0000 -0.4714 0.0000
25 F :g500 0.0244 0.0008 -0.0283 -0.0032 0.0552 -0.0481
26 F :g500 0.0487 0.0015 -0.0566 -0.0000 0.1103 0.0000
27 F :g500 0.0512 -0.0007 -0.0259 0.0004 0.1115 -0.0486
28 F :g500 0.0244 0.0008 -0.0283 0.0032 0.0552 0.0481
29 F :g500 0.0512 -0.0007 -0.0259 -0.0004 0.1115 0.0486
30 F :g500 0.0257 -0.0040 0.0104 -0.0000 0.0556 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759
2 F :px -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599
3 F :px 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771
4 F :px -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763
5 F :dxz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338
6 F :dxz -0.0024 0.0006 -0.0500 0.0103 0.0021 0.0000 -0.0147
7 F :dxz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301
8 F :fxxx 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725
9 F :fxyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725
10 F :fxzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715
11 F :fxxx -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306
12 F :fxyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306
13 F :fxzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189
14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225
15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225
16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 -0.0000 -0.0188
Orbital 8 9 10 11
1 F :px 0.1372 0.2715 0.0000 5.3254
2 F :px -0.2465 -0.1699 -0.0000 -2.5372
3 F :px 1.4187 -0.3066 -0.0000 -5.8628
4 F :px -0.1643 -0.0411 -0.0000 -1.0777
5 F :dxz 0.1436 0.0336 0.0000 0.0031
6 F :dxz 0.0607 -0.1476 -0.0000 -0.0955
7 F :dxz -0.4365 0.0192 -0.0000 -0.0062
8 F :fxxx -0.0172 0.0167 -0.0000 0.0586
9 F :fxyy -0.0172 0.0167 0.0000 0.0586
10 F :fxzz -0.0151 -0.0093 0.0000 0.0007
11 F :fxxx -0.2222 0.0308 -0.0009 0.5661
12 F :fxyy -0.2222 0.0308 0.0027 0.5661
13 F :fxzz -0.2130 0.0086 0.0000 0.5897
14 F :g500 0.0896 0.1783 -0.1443 0.0042
15 F :g500 0.0896 0.1783 0.4329 0.0042
16 F :g500 0.0950 -0.2005 0.0000 0.0208
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759
2 F :py -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599
3 F :py 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771
4 F :py -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763
5 F :dyz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338
6 F :dyz -0.0024 0.0006 -0.0500 0.0103 0.0021 -0.0000 -0.0147
7 F :dyz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301
8 F :fxxy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725
9 F :fyyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725
10 F :fyzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715
11 F :fxxy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306
12 F :fyyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306
13 F :fyzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189
14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225
15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225
16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 0.0000 -0.0188
Orbital 8 9 10 11
1 F :py 0.1372 0.2715 0.0000 5.3254
2 F :py -0.2465 -0.1699 -0.0000 -2.5372
3 F :py 1.4187 -0.3066 -0.0000 -5.8628
4 F :py -0.1643 -0.0411 -0.0000 -1.0777
5 F :dyz 0.1436 0.0336 0.0000 0.0031
6 F :dyz 0.0607 -0.1476 -0.0000 -0.0955
7 F :dyz -0.4365 0.0192 -0.0000 -0.0062
8 F :fxxy -0.0172 0.0167 0.0000 0.0586
9 F :fyyy -0.0172 0.0167 -0.0000 0.0586
10 F :fyzz -0.0151 -0.0093 0.0000 0.0007
11 F :fxxy -0.2222 0.0308 0.0027 0.5661
12 F :fyyy -0.2222 0.0308 -0.0009 0.5661
13 F :fyzz -0.2130 0.0086 0.0000 0.5897
14 F :g500 0.0896 0.1783 0.4329 0.0042
15 F :g500 0.0896 0.1783 -0.1443 0.0042
16 F :g500 0.0950 -0.2005 0.0000 0.0208
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0067 0.0093 -0.1482 -0.0024 -0.0000 -0.1788 0.0369
2 F :dxy 0.0569 0.0087 -0.0414 0.0411 0.0000 3.9622 -0.6748
3 F :dxy 0.7196 0.0255 0.4762 -0.0143 0.0000 0.1039 -0.0378
4 F :fxyz 0.0023 -0.0705 -0.0033 0.0159 0.0000 0.1281 0.8001
5 F :fxyz -0.0187 0.7179 0.0689 0.0141 0.0000 -0.0453 -0.3286
6 F :g500 -0.0156 0.0065 -0.0962 -0.0812 -0.2041 -0.5002 0.0886
7 F :g500 -0.0156 0.0065 -0.0962 -0.0812 0.2041 -0.5002 0.0886
8 F :g500 -0.0140 -0.0008 -0.0972 0.4578 -0.0000 -0.5089 0.0740
Orbital 8
1 F :dxy -3.7855
2 F :dxy 15.3293
3 F :dxy -0.4353
6 F :g500 -1.6353
7 F :g500 -1.6353
8 F :g500 -1.6350
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0043 0.0016 0.0464 0.0854 0.0000 -0.1338
2 F :s 0.0039 0.7067 -0.1618 0.0229 0.1344 0.0000 -0.8011
3 F :s -0.0001 0.0102 -0.0190 -0.4640 -1.0009 0.0000 1.3400
4 F :s -0.0015 -0.0019 0.0194 0.1705 -0.8474 -0.0000 -1.7367
5 F :s -0.0015 -0.0020 -0.1500 1.0680 6.9596 -0.0000 -1.2334
6 F :pz -0.0037 0.0668 0.7057 -0.3389 0.1285 -0.0000 -0.5408
7 F :pz 0.0020 -0.0005 0.0334 0.3929 -0.3987 0.0000 -1.0212
8 F :pz 0.0019 -0.0073 -0.1628 -1.8935 1.7645 -0.0000 4.5769
9 F :pz 0.0008 -0.0075 0.2794 1.3196 -2.4379 0.0000 -0.8804
10 F :dxx -0.0006 0.0021 -0.0015 -0.0177 -0.0301 -0.0032 0.0444
11 F :dyy -0.0006 0.0021 -0.0015 -0.0177 -0.0301 0.0032 0.0444
12 F :dzz -0.0001 0.0006 -0.0002 -0.0154 -0.0370 -0.0000 0.0401
13 F :dxx 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 -0.0351 0.0817
14 F :dyy 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 0.0351 0.0817
15 F :dzz -0.0008 0.0005 -0.0008 -0.0395 -0.0630 0.0000 0.1336
16 F :dxx 0.0001 0.0045 -0.0069 -0.2605 -0.8611 -0.3846 0.5762
17 F :dyy 0.0001 0.0045 -0.0069 -0.2605 -0.8611 0.3846 0.5762
18 F :dzz 0.0002 0.0006 0.0002 -0.3175 -0.8276 0.0000 0.9584
19 F :fxxz -0.0001 -0.0000 0.0012 0.0104 -0.0068 0.0012 -0.0242
20 F :fyyz -0.0001 -0.0000 0.0012 0.0104 -0.0068 -0.0012 -0.0242
21 F :fzzz -0.0001 0.0001 0.0017 0.0094 -0.0069 -0.0000 -0.0230
22 F :fxxz -0.0001 0.0003 0.0189 0.1942 -0.1800 -0.0080 -0.4947
23 F :fyyz -0.0001 0.0003 0.0189 0.1942 -0.1800 0.0080 -0.4947
24 F :fzzz -0.0001 0.0008 0.0193 0.1948 -0.1729 0.0000 -0.4953
25 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 0.0079 0.0188
26 F :g500 -0.0003 0.0009 -0.0008 -0.0129 -0.0196 0.0000 0.0375
27 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 0.0079 0.0256
28 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 -0.0079 0.0188
29 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 -0.0079 0.0256
30 F :g500 0.0000 0.0001 0.0001 -0.0036 -0.0145 -0.0000 0.0078
Orbital 8 9 10 11 12
1 F :s 0.1897 0.0717 0.0000 0.2728 -0.0000
2 F :s 1.0759 0.4083 0.0000 0.5499 -0.0000
3 F :s -2.1019 -1.0510 0.0000 -3.9147 0.0000
4 F :s 0.8559 1.6843 -0.0000 6.3057 -0.0000
5 F :s 7.5918 0.2836 0.0000 2.1571 -0.0000
6 F :pz -0.1714 -0.2134 -0.0000 -0.3509 -0.0000
7 F :pz -0.6046 -2.4577 0.0000 0.8144 0.0000
8 F :pz 2.5777 9.5046 -0.0000 -4.6569 -0.0000
9 F :pz -1.9481 -0.1048 0.0000 0.4744 0.0000
10 F :dxx -0.0629 -0.0285 -0.0146 -0.1315 0.0769
11 F :dyy -0.0629 -0.0285 0.0146 -0.1315 -0.0769
12 F :dzz -0.0669 -0.0187 0.0000 -0.0871 -0.0000
13 F :dxx -0.1834 -0.0491 -0.0059 -0.2887 0.0108
14 F :dyy -0.1834 -0.0491 0.0059 -0.2887 -0.0108
15 F :dzz -0.0847 -0.1347 0.0000 -0.3128 0.0000
16 F :dxx -1.6596 -0.2195 0.0256 -0.9954 -0.2755
17 F :dyy -1.6596 -0.2195 -0.0256 -0.9954 0.2755
18 F :dzz -1.0720 -1.4868 0.0000 -1.1249 0.0000
19 F :fxxz -0.0099 -0.0262 -0.0299 0.0512 -0.0064
20 F :fyyz -0.0099 -0.0262 0.0299 0.0512 0.0064
21 F :fzzz -0.0107 -0.0264 0.0000 0.0510 0.0000
22 F :fxxz -0.2753 -0.9796 0.3683 0.7117 0.0904
23 F :fyyz -0.2753 -0.9796 -0.3683 0.7117 -0.0904
24 F :fzzz -0.2574 -1.0078 0.0000 0.6786 0.0000
25 F :g500 -0.0183 -0.0175 -0.0101 -0.0517 0.0489
26 F :g500 -0.0365 -0.0350 0.0000 -0.1033 0.0000
27 F :g500 -0.0513 -0.0074 -0.0074 -0.0742 0.0524
28 F :g500 -0.0183 -0.0175 0.0101 -0.0517 -0.0489
29 F :g500 -0.0513 -0.0074 0.0074 -0.0742 -0.0524
30 F :g500 -0.0335 0.0027 -0.0000 -0.0227 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7403 -0.3067 -0.2423 -0.6330 0.0000 -0.3373 -0.5430
2 F :px -0.0030 0.5689 -0.6989 -1.6749 -0.0000 0.5197 1.4221
3 F :px -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847
4 F :px 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853
5 F :dxz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646
6 F :dxz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007
7 F :dxz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517
8 F :fxxx 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639
9 F :fxyy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639
10 F :fxzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759
11 F :fxxx 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723
12 F :fxyy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723
13 F :fxzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875
14 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395
15 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395
16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398
Orbital 8 9 10 11
1 F :px -0.0397 0.0000 0.2278 5.2915
2 F :px 0.3994 -0.0000 -0.0604 -2.4278
3 F :px -1.6975 -0.0000 -0.6021 -6.0727
4 F :px -0.0532 -0.0000 -0.0252 -1.0051
5 F :dxz -0.1347 0.0000 0.0226 -0.0144
6 F :dxz 0.0380 0.0000 -0.2782 0.1632
7 F :dxz 0.8235 -0.0000 0.1092 0.0137
8 F :fxxx 0.0044 0.0014 0.0271 0.0409
9 F :fxyy 0.0044 -0.0042 0.0271 0.0409
10 F :fxzz 0.0318 0.0000 -0.0524 0.0418
11 F :fxxx 0.3228 -0.0002 0.0729 0.5961
12 F :fxyy 0.3228 0.0007 0.0729 0.5961
13 F :fxzz -0.1909 -0.0000 0.0337 0.5904
14 F :g500 -0.0795 -0.1444 -0.1363 -0.0149
15 F :g500 -0.0795 0.4331 -0.1363 -0.0149
16 F :g500 -0.0983 -0.0000 0.2437 -0.0257
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7403 -0.3067 -0.2423 -0.6330 -0.0000 -0.3373 -0.5430
2 F :py -0.0030 0.5689 -0.6989 -1.6749 0.0000 0.5197 1.4221
3 F :py -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847
4 F :py 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853
5 F :dyz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646
6 F :dyz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007
7 F :dyz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517
8 F :fxxy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639
9 F :fyyy 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639
10 F :fyzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759
11 F :fxxy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723
12 F :fyyy 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723
13 F :fyzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875
14 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395
15 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395
16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398
Orbital 8 9 10 11
1 F :py -0.0397 0.0000 0.2278 5.2915
2 F :py 0.3994 -0.0000 -0.0604 -2.4278
3 F :py -1.6975 -0.0000 -0.6021 -6.0727
4 F :py -0.0532 -0.0000 -0.0252 -1.0051
5 F :dyz -0.1347 0.0000 0.0226 -0.0144
6 F :dyz 0.0380 0.0000 -0.2782 0.1632
7 F :dyz 0.8235 -0.0000 0.1092 0.0137
8 F :fxxy 0.0044 -0.0042 0.0271 0.0409
9 F :fyyy 0.0044 0.0014 0.0271 0.0409
10 F :fyzz 0.0318 0.0000 -0.0524 0.0418
11 F :fxxy 0.3228 0.0007 0.0729 0.5961
12 F :fyyy 0.3228 -0.0002 0.0729 0.5961
13 F :fyzz -0.1909 0.0000 0.0337 0.5904
14 F :g500 -0.0795 0.4331 -0.1363 -0.0149
15 F :g500 -0.0795 -0.1444 -0.1363 -0.0149
16 F :g500 -0.0983 -0.0000 0.2437 -0.0257
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0063 -0.0292 0.1538 -0.0000 -0.0020 -0.1881 0.0501
2 F :dxy 0.0702 -0.0118 0.0216 0.0000 -0.0526 3.9743 -0.8546
3 F :dxy 0.7693 0.0512 -0.5509 0.0000 0.0219 0.1243 -0.0561
4 F :fxyz -0.0025 -0.0597 -0.0128 -0.0000 -0.0301 -0.1614 -0.8065
5 F :fxyz 0.0159 0.7366 0.1808 0.0000 -0.0091 0.0640 0.3787
6 F :g500 -0.0158 -0.0203 0.0978 -0.2041 -0.0726 -0.5043 0.1135
7 F :g500 -0.0158 -0.0203 0.0978 0.2041 -0.0726 -0.5043 0.1135
8 F :g500 -0.0157 -0.0149 0.1047 0.0000 0.4678 -0.4996 0.0860
Orbital 8
1 F :dxy -3.7919
2 F :dxy 15.3446
3 F :dxy -0.4678
5 F :fxyz 0.0115
6 F :g500 -1.6348
7 F :g500 -1.6348
8 F :g500 -1.6363
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Wed Jan 22 20:10:13 2020
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4406
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4404
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.3269315618517510
Iter. 1: Coupled cluster CC2 energy : -199.3269026504707995
Iter. 2: Coupled cluster CC2 energy : -199.3369398856654016
Iter. 3: Coupled cluster CC2 energy : -199.3395111702310771
Iter. 4: Coupled cluster CC2 energy : -199.3394307553653846
Iter. 5: Coupled cluster CC2 energy : -199.3394115353059135
Iter. 6: Coupled cluster CC2 energy : -199.3394252697870002
Iter. 7: Coupled cluster CC2 energy : -199.3394252808788281
Iter. 8: Coupled cluster CC2 energy : -199.3394252027887887
Iter. 9: Coupled cluster CC2 energy : -199.3394251865658759
Iter. 10: Coupled cluster CC2 energy : -199.3394251907281216
CC2 energy converged to within 0.10D-07 is -199.339425190728
Final 2-norm of the CC vector function: 4.86566901D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7321554971
Total MP2 energy: -199.3269315619
Total CC2 energy: -199.3394251907
+--------------------------------------------+
! 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. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8462448595 23.0274940084
2 0.8537268142 23.2310883516
3 0.8714417785 23.7131370517
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.493180331198602
@@ 1 2 -198.485698376526983
@@ 1 3 -198.467983412215375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7386 %
Double Excitation Contribution : 8.2614 %
||T1||/||T2|| : 3.3323
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 | | -0.674543 |
| 3 3 | 1 1 | 70 | | 0.674543 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.154994 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.154994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191560
Printed all double excitations greater than 0.057485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1563 %
Double Excitation Contribution : 8.8437 %
||T1||/||T2|| : 3.2105
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 | | 0.517072 |
| 2 2 | 1 1 | 55 | | 0.496846 |
| 3 3 | 1 1 | 70 | | 0.496846 |
| 6 6 | 1 1 | 113 | | -0.240047 |
| 7 7 | 1 1 | 128 | | -0.240047 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.061702 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.072868 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.072868 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.138208 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.138208 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.060499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9625 %
Double Excitation Contribution : 6.0375 %
||T1||/||T2|| : 3.9450
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 | | 0.789824 |
| 2 2 | 1 1 | 55 | | -0.256257 |
| 3 3 | 1 1 | 70 | | -0.256257 |
| 6 6 | 1 1 | 113 | | 0.262726 |
| 7 7 | 1 1 | 128 | | 0.262726 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.070448 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.067152 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.067152 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.078408 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.078408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193869
Printed all double excitations greater than 0.049143
--------------------------
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. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8039994585 21.8779381697
2 0.8325670359 22.6553014931
3 0.8363170894 22.7573456415
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.535425732235041
@@ 1 2 -198.506858154876625
@@ 1 3 -198.503108101310261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9496 %
Double Excitation Contribution (+/-): 0.8426 % / 1.2078 %
||T1||/||T2|| : 6.9116
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 | | 0.620203 |
| 3 3 | 1 1 | 70 | | 0.620203 |
| 5 5 | 1 1 | 85 | | 0.255361 |
| 6 6 | 1 1 | 113 | | 0.248501 |
| 7 7 | 1 1 | 128 | | 0.248501 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.048629 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.048629 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.061590 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.061590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0363 %
Double Excitation Contribution (+/-): 1.1634 % / 1.8003 %
||T1||/||T2|| : 5.7221
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 | | 0.686366 |
| 3 3 | 1 1 | 70 | | -0.686366 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.065213 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.065213 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.071866 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.071866 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.035508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5968 %
Double Excitation Contribution (+/-): 0.3610 % / 1.0421 %
||T1||/||T2|| : 8.3826
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 | | 0.705178 |
| 5 5 | 1 1 | 85 | | 0.659987 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.025020 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.044314 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.033859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023691
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1112001761 3.0259107151
2 0.7396427909 20.1267041625
3 0.7536334861 20.5074103439
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.228225014662542
@@ 2 2 -198.599782399783550
@@ 2 3 -198.585791704624484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9220 %
Double Excitation Contribution : 6.0780 %
||T1||/||T2|| : 3.9310
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 | | 0.961163 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.184635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193827
Printed all double excitations greater than 0.049307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0889 %
Double Excitation Contribution : 10.9111 %
||T1||/||T2|| : 2.8574
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 | | 0.511060 |
| 5 6 | 2 1 | 82 | | 0.784774 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.182563 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.181427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188774
Printed all double excitations greater than 0.066064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2887 %
Double Excitation Contribution : 5.7113 %
||T1||/||T2|| : 4.0632
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 | | 0.799361 |
| 5 6 | 2 1 | 82 | | -0.543298 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.049726 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.132864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194205
Printed all double excitations greater than 0.047797
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0721221733 1.9625441673
2 0.7259423011 19.7538948685
3 0.7371765288 20.0595937557
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.267303017443510
@@ 2 2 -198.613482889664937
@@ 2 3 -198.602248661928712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4110 %
Double Excitation Contribution (+/-): 0.3298 % / 1.2592 %
||T1||/||T2|| : 7.8697
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 | | 0.981644 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.077351 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.027887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0179 %
Double Excitation Contribution (+/-): 0.7234 % / 1.2587 %
||T1||/||T2|| : 7.0321
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 | | 0.775204 |
| 5 6 | 2 1 | 82 | | -0.599463 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.056354 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.030206 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.031312 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.058931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1431 %
Double Excitation Contribution (+/-): 1.9842 % / 2.8727 %
||T1||/||T2|| : 4.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.574343 |
| 5 6 | 2 1 | 82 | | 0.773576 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.084515 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.088021 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.091560 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.096755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.044077
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1112001761 3.0259107151
2 0.7396427909 20.1267041625
3 0.7536334861 20.5074103439
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.228225014662513
@@ 3 2 -198.599782399783521
@@ 3 3 -198.585791704624455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9220 %
Double Excitation Contribution : 6.0780 %
||T1||/||T2|| : 3.9310
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 | | 0.961163 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.184635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193827
Printed all double excitations greater than 0.049307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0889 %
Double Excitation Contribution : 10.9111 %
||T1||/||T2|| : 2.8574
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 | | 0.511060 |
| 5 7 | 2 1 | 90 | | 0.784774 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.182563 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.181427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188774
Printed all double excitations greater than 0.066064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2887 %
Double Excitation Contribution : 5.7113 %
||T1||/||T2|| : 4.0632
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 | | 0.799361 |
| 5 7 | 2 1 | 90 | | -0.543298 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.049726 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.132864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194205
Printed all double excitations greater than 0.047797
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0721221733 1.9625441673
2 0.7259423011 19.7538948685
3 0.7371765288 20.0595937557
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.267303017443481
@@ 3 2 -198.613482889664908
@@ 3 3 -198.602248661928712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4110 %
Double Excitation Contribution (+/-): 0.3298 % / 1.2592 %
||T1||/||T2|| : 7.8697
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 | | 0.981644 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.077351 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.027887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0179 %
Double Excitation Contribution (+/-): 0.7234 % / 1.2587 %
||T1||/||T2|| : 7.0321
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 | | 0.775204 |
| 5 7 | 2 1 | 90 | | -0.599463 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.056354 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.030206 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.031312 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.058931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1431 %
Double Excitation Contribution (+/-): 1.9842 % / 2.8727 %
||T1||/||T2|| : 4.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.574343 |
| 5 7 | 2 1 | 90 | | 0.773576 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.084515 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.088021 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.091560 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.096755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.044077
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no. 32
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 0.8462455272 23.0275121764
2 0.8475643171 23.0633982752
3 0.8972922299 24.4165636168
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.493179663533965
@@ 4 2 -198.491860873630117
@@ 4 3 -198.442132960815570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1747 %
Double Excitation Contribution : 8.8253 %
||T1||/||T2|| : 3.2142
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 | | 0.672465 |
| 3 2 | 1 1 | 17 | | 0.672465 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.154515 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.154515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190971
Printed all double excitations greater than 0.059415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4980 %
Double Excitation Contribution : 8.5020 %
||T1||/||T2|| : 3.2805
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 | | 0.674361 |
| 3 2 | 1 1 | 17 | | -0.674361 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.153749 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.153749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.191309
Printed all double excitations greater than 0.058316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1046 %
Double Excitation Contribution : 6.8954 %
||T1||/||T2|| : 3.6746
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 | | -0.675615 |
| 7 6 | 1 1 | 55 | | -0.675615 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.126183 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.126183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192981
Printed all double excitations greater than 0.052518
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no. 32
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 0.8325689720 22.6553541775
2 0.8474057869 23.0590844483
3 0.8871456326 24.1404606584
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.506856218760134
@@ 4 2 -198.492019403855267
@@ 4 3 -198.452279558143687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0364 %
Double Excitation Contribution (+/-): 1.1633 % / 1.8003 %
||T1||/||T2|| : 5.7221
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 | | 0.686367 |
| 3 2 | 1 1 | 17 | | 0.686367 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.065213 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.065213 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.071865 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.071865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2643 %
Double Excitation Contribution (+/-): 1.4859 % / 2.2498 %
||T1||/||T2|| : 5.0763
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 | | 0.691752 |
| 3 2 | 1 1 | 17 | | -0.691752 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.071841 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.071841 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.078817 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.078817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4921 %
Double Excitation Contribution (+/-): 1.4307 % / 2.0772 %
||T1||/||T2|| : 5.2447
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 | | -0.689777 |
| 7 6 | 1 1 | 55 | | -0.689777 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.063430 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.068715 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.063430 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.068715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196461
Printed all double excitations greater than 0.037459
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4823404212 13.1251505215
2 0.7744765628 21.0745793131
3 0.8253190545 22.4580738888
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.857084769521293
@@ 5 2 -198.564948627886878
@@ 5 3 -198.514106136191685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5062 %
Double Excitation Contribution : 3.4938 %
||T1||/||T2|| : 5.2556
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 | | 0.233098 |
| 3 7 | 1 1 | 129 | | 0.233098 |
| 5 1 | 1 2 | 29 | | 0.905795 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.071135 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.050167 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.037753 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.037753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8261 %
Double Excitation Contribution : 7.1739 %
||T1||/||T2|| : 3.5972
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 | | -0.679919 |
| 3 7 | 1 1 | 129 | | 0.679918 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.131109 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.131109 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.073621 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.073621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.192693
Printed all double excitations greater than 0.053568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2457 %
Double Excitation Contribution : 8.7543 %
||T1||/||T2|| : 3.2285
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 | | 0.590889 |
| 3 7 | 1 1 | 129 | | 0.590887 |
| 5 1 | 1 2 | 29 | | -0.235793 |
| 5 1 | 2 2 | 30 | | -0.307138 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.139901 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.139902 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.061798 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.061797 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068727 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059175
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1520117437 4.1364499628
2 0.7420723840 20.1928167514
3 0.7623603202 20.7448795800
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.187413447007998
@@ 5 2 -198.597352806771937
@@ 5 3 -198.577064870505922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5153 %
Double Excitation Contribution (+/-): 0.1208 % / 0.3639 %
||T1||/||T2|| : 14.3288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.983564 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.015136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6174 %
Double Excitation Contribution (+/-): 1.0421 % / 1.3404 %
||T1||/||T2|| : 6.4009
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 | | 0.684324 |
| 3 7 | 1 1 | 129 | | 0.684306 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.062214 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.062212 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.055489 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2492 %
Double Excitation Contribution (+/-): 1.0846 % / 1.6662 %
||T1||/||T2|| : 5.9458
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 | | -0.693886 |
| 3 7 | 1 1 | 129 | | 0.693878 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.064853 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.064851 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.059727 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.059728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033171
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1900978490 5.1728256063
2 0.6716375850 18.2761883749
3 0.8164994283 22.2180796517
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.149327341740815
@@ 6 2 -198.667787605741978
@@ 6 3 -198.522925762390429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4148 %
Double Excitation Contribution : 7.5852 %
||T1||/||T2|| : 3.4905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.953952 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.214983 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.057173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.192265
Printed all double excitations greater than 0.055082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5207 %
Double Excitation Contribution : 7.4793 %
||T1||/||T2|| : 3.5171
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 | | 0.954412 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.063918 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.183342 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.062921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9387 %
Double Excitation Contribution : 9.0613 %
||T1||/||T2|| : 3.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.946230 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.205703 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.069416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.190724
Printed all double excitations greater than 0.060204
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611678594 4.3856005444
2 0.6595561451 17.9474356722
3 0.8078954302 21.9839529525
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.178257331329235
@@ 6 2 -198.679869045635257
@@ 6 3 -198.531529760533800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1915 %
Double Excitation Contribution (+/-): 0.3163 % / 1.4923 %
||T1||/||T2|| : 7.3684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.981195 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.088484 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1293 %
Double Excitation Contribution (+/-): 1.1391 % / 1.7316 %
||T1||/||T2|| : 5.8168
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 | | 0.975093 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.090126 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.083312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2210 %
Double Excitation Contribution (+/-): 1.4804 % / 2.2986 %
||T1||/||T2|| : 5.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.967543 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.098871 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.103703 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.040996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038879
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1900978490 5.1728256063
2 0.6716375850 18.2761883749
3 0.8164994283 22.2180796517
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.149327341740815
@@ 7 2 -198.667787605741950
@@ 7 3 -198.522925762390429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4148 %
Double Excitation Contribution : 7.5852 %
||T1||/||T2|| : 3.4905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.953952 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.214983 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.057173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.192265
Printed all double excitations greater than 0.055082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5207 %
Double Excitation Contribution : 7.4793 %
||T1||/||T2|| : 3.5171
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 | | 0.954412 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.063918 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.183342 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.062921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9387 %
Double Excitation Contribution : 9.0613 %
||T1||/||T2|| : 3.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.946230 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.205703 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.069416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.190724
Printed all double excitations greater than 0.060204
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611678594 4.3856005444
2 0.6595561451 17.9474356722
3 0.8078954302 21.9839529525
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.178257331329235
@@ 7 2 -198.679869045635229
@@ 7 3 -198.531529760533800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1915 %
Double Excitation Contribution (+/-): 0.3163 % / 1.4923 %
||T1||/||T2|| : 7.3684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.981195 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.088484 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1293 %
Double Excitation Contribution (+/-): 1.1391 % / 1.7316 %
||T1||/||T2|| : 5.8168
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 | | 0.975093 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.090126 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.083312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2210 %
Double Excitation Contribution (+/-): 1.4804 % / 2.2986 %
||T1||/||T2|| : 5.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.967543 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.098871 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.103703 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.040996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038879
*******************************************************************************
--------------------------
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 0.7744766392 21.0745813917
2 0.7758950325 21.1131778360
3 0.9678448224 26.3363973188
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.564948551498190
@@ 8 2 -198.563530158227451
@@ 8 3 -198.371580368297174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8261 %
Double Excitation Contribution : 7.1739 %
||T1||/||T2|| : 3.5972
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 | | 0.679830 |
| 3 6 | 1 1 | 55 | | 0.680006 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131127 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.131091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.192693
Printed all double excitations greater than 0.053568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9906 %
Double Excitation Contribution : 7.0094 %
||T1||/||T2|| : 3.6423
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 | | -0.680360 |
| 3 6 | 1 1 | 55 | | 0.680379 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131184 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.131181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.192863
Printed all double excitations greater than 0.052951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5025 %
Double Excitation Contribution : 8.4975 %
||T1||/||T2|| : 3.2815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | -0.674634 |
| 7 2 | 1 1 | 17 | | -0.674105 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.150249 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.150373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191314
Printed all double excitations greater than 0.058301
*******************************************************************************
--------------------------
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 0.7623610487 20.7448994030
2 0.7760121139 21.1163637821
3 0.9587692420 26.0894382129
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.577064142025222
@@ 8 2 -198.563413076856563
@@ 8 3 -198.380655948722335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2492 %
Double Excitation Contribution (+/-): 1.0846 % / 1.6662 %
||T1||/||T2|| : 5.9459
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 | | 0.693874 |
| 3 6 | 1 1 | 55 | | 0.693890 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.064853 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.064851 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.059728 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.059726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9826 %
Double Excitation Contribution (+/-): 1.1847 % / 1.8327 %
||T1||/||T2|| : 5.6693
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 | | -0.694821 |
| 3 6 | 1 1 | 55 | | 0.694844 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.066982 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.066980 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.061750 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.061748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.034741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2431 %
Double Excitation Contribution (+/-): 1.5212 % / 2.2358 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.692064 |
| 7 2 | 1 1 | 17 | | 0.691911 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.070682 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.077614 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.070701 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.077635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038766
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3394251907281216
Iter. 1: Coupled cluster CCSD energy : -199.3073961735945261
Iter. 2: Coupled cluster CCSD energy : -199.3185582585782925
Iter. 3: Coupled cluster CCSD energy : -199.3248050529997784
Iter. 4: Coupled cluster CCSD energy : -199.3253499141302711
Iter. 5: Coupled cluster CCSD energy : -199.3254860147345937
Iter. 6: Coupled cluster CCSD energy : -199.3254977308507421
Iter. 7: Coupled cluster CCSD energy : -199.3254843878013105
Iter. 8: Coupled cluster CCSD energy : -199.3254749583031185
Iter. 9: Coupled cluster CCSD energy : -199.3254714056105854
Iter. 10: Coupled cluster CCSD energy : -199.3254708456481694
Iter. 11: Coupled cluster CCSD energy : -199.3254701814262830
Iter. 12: Coupled cluster CCSD energy : -199.3254702872780229
Iter. 13: Coupled cluster CCSD energy : -199.3254702937977356
CCSD energy converged to within 0.10D-07 is -199.325470293798
Final 2-norm of the CC vector function: 8.71338955D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7321554971
Total RSTAR energy: -199.3394251907
Total CCSD energy: -199.3254702938
+--------------------------------------------+
! 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 0.3606816144 9.8146459875
2 0.3645964110 9.9211730214
3 0.7337188670 19.9655059931
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.964788679377676
@@ 1 2 -198.960873882795056
@@ 1 3 -198.591751426757838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1472 %
Double Excitation Contribution : 99.8528 %
||T1||/||T2|| : 0.0384
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 | | 0.016662 |
| 3 3 | 1 1 | 70 | | -0.016662 |
| 6 6 | 1 1 | 113 | | -0.018829 |
| 7 7 | 1 1 | 128 | | 0.018829 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.566989 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.566989 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.384349 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.384349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.007674
Printed all double excitations greater than 0.199853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2241 %
Double Excitation Contribution : 99.7759 %
||T1||/||T2|| : 0.0474
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 | | -0.016984 |
| 3 3 | 1 1 | 70 | | -0.016984 |
| 5 5 | 1 1 | 85 | | -0.026279 |
| 6 6 | 1 1 | 113 | | 0.019226 |
| 7 7 | 1 1 | 128 | | 0.019226 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.559854 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.559854 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.393845 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.393845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.009468
Printed all double excitations greater than 0.199776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6996 %
Double Excitation Contribution : 73.3004 %
||T1||/||T2|| : 0.6035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.143779 |
| 1 1 | 4 2 | 31 | | 0.105276 |
| 5 5 | 1 1 | 85 | | 0.463921 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.769062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.103343
Printed all double excitations greater than 0.171231
--------------------------
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 0.8084282825 21.9984526009
2 0.8266190081 22.4934474236
3 0.8482774724 23.0828042190
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.517042011312157
@@ 1 2 -198.498851285736549
@@ 1 3 -198.477192821364952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2145 %
Double Excitation Contribution (+/-): 0.3686 % / 1.4169 %
||T1||/||T2|| : 7.4166
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 | | 0.527484 |
| 3 3 | 1 1 | 70 | | 0.527484 |
| 5 5 | 1 1 | 85 | | 0.436296 |
| 6 6 | 1 1 | 113 | | 0.324841 |
| 7 7 | 1 1 | 128 | | 0.324841 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.027474 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.027474 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.037368 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051008 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198206
Printed all double excitations greater than 0.026725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0455 %
Double Excitation Contribution (+/-): 0.2986 % / 1.6559 %
||T1||/||T2|| : 7.0826
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 | | 0.678378 |
| 2 2 | 1 1 | 55 | | -0.205496 |
| 3 3 | 1 1 | 70 | | -0.205496 |
| 5 5 | 1 1 | 85 | | 0.612402 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.066783 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.050785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1413 %
Double Excitation Contribution (+/-): 0.3565 % / 1.5022 %
||T1||/||T2|| : 7.2665
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 | | 0.626290 |
| 3 3 | 1 1 | 70 | | -0.626290 |
| 6 6 | 1 1 | 113 | | 0.307570 |
| 7 7 | 1 1 | 128 | | -0.307570 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.030649 |
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.030044 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.030649 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.030044 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.056350 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.056350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027267
*******************************************************************************
--------------------------
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 0.1038747427 2.8265755321
2 0.7384783936 20.0950192991
3 0.7662952289 20.8519538907
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.221595551141405
@@ 2 2 -198.586991900192999
@@ 2 3 -198.559175064942053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1330 %
Double Excitation Contribution : 9.8670 %
||T1||/||T2|| : 3.0224
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 | | 0.940867 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.269470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.189877
Printed all double excitations greater than 0.062824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4029 %
Double Excitation Contribution : 87.5971 %
||T1||/||T2|| : 0.3763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.132804 |
| 5 6 | 1 1 | 81 | | 0.230754 |
| 5 6 | 2 1 | 82 | | -0.207052 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.889856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.070435
Printed all double excitations greater than 0.187187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9123 %
Double Excitation Contribution : 5.0877 %
||T1||/||T2|| : 4.3192
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 | | 0.601909 |
| 5 6 | 2 1 | 82 | | -0.758393 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.082694 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.063241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045112
*******************************************************************************
--------------------------
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 0.0677799786 1.8443870388
2 0.6755749475 18.3833294595
3 0.7350335251 20.0012796577
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.257690315222192
@@ 2 2 -198.649895346282165
@@ 2 3 -198.590436768736140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9121 %
Double Excitation Contribution (+/-): 0.1818 % / 1.9062 %
||T1||/||T2|| : 6.8479
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 | | 0.978113 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.109045 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8745 %
Double Excitation Contribution (+/-): 3.3865 % / 75.7390 %
||T1||/||T2|| : 0.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.226834 |
| 1 2 | 4 1 | 34 | | -0.106234 |
| 5 6 | 1 1 | 81 | | 0.326311 |
| 5 6 | 2 1 | 82 | | -0.126847 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.830973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.091377
Printed all double excitations greater than 0.177905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8750 %
Double Excitation Contribution (+/-): 0.3448 % / 1.7801 %
||T1||/||T2|| : 6.7867
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 | | 0.691946 |
| 5 6 | 2 1 | 82 | | -0.694378 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.043615 |
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.055500 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.034887 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.029633 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.042772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029155
*******************************************************************************
--------------------------
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 0.1038747427 2.8265755321
2 0.7384783936 20.0950192991
3 0.7662952289 20.8519538907
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.221595551141405
@@ 3 2 -198.586991900192999
@@ 3 3 -198.559175064942053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1330 %
Double Excitation Contribution : 9.8670 %
||T1||/||T2|| : 3.0224
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 | | 0.940867 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.269470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.189877
Printed all double excitations greater than 0.062824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4029 %
Double Excitation Contribution : 87.5971 %
||T1||/||T2|| : 0.3763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.132804 |
| 5 7 | 1 1 | 89 | | 0.230754 |
| 5 7 | 2 1 | 90 | | -0.207052 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.889856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.070435
Printed all double excitations greater than 0.187187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9123 %
Double Excitation Contribution : 5.0877 %
||T1||/||T2|| : 4.3192
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 | | 0.601909 |
| 5 7 | 2 1 | 90 | | -0.758393 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.082694 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.063241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045112
*******************************************************************************
--------------------------
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 0.0677799786 1.8443870388
2 0.6755749475 18.3833294595
3 0.7350335251 20.0012796577
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.257690315222192
@@ 3 2 -198.649895346282165
@@ 3 3 -198.590436768736140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9121 %
Double Excitation Contribution (+/-): 0.1818 % / 1.9062 %
||T1||/||T2|| : 6.8479
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 | | 0.978113 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.109045 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8745 %
Double Excitation Contribution (+/-): 3.3865 % / 75.7390 %
||T1||/||T2|| : 0.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.226834 |
| 1 3 | 4 1 | 42 | | -0.106234 |
| 5 7 | 1 1 | 89 | | 0.326311 |
| 5 7 | 2 1 | 90 | | -0.126847 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.830973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.091377
Printed all double excitations greater than 0.177905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8750 %
Double Excitation Contribution (+/-): 0.3448 % / 1.7801 %
||T1||/||T2|| : 6.7867
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 | | 0.691946 |
| 5 7 | 2 1 | 90 | | -0.694378 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.043615 |
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.055500 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.034887 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.029633 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.042772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029155
*******************************************************************************
--------------------------
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 0.3606823396 9.8146657208
2 0.8487401920 23.0953954600
3 0.8721039273 23.7311550370
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.964787954188807
@@ 4 2 -198.476730101757681
@@ 4 3 -198.453366366490087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0759 %
Double Excitation Contribution : 99.9241 %
||T1||/||T2|| : 0.0276
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 | | -0.011964 |
| 3 2 | 1 1 | 17 | | -0.011964 |
| 6 7 | 1 1 | 70 | | 0.013517 |
| 7 6 | 1 1 | 55 | | 0.013517 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.814289 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.551965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.005510
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2609 %
Double Excitation Contribution : 79.7391 %
||T1||/||T2|| : 0.5041
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 | | -0.287657 |
| 3 2 | 1 1 | 17 | | -0.287657 |
| 6 7 | 1 1 | 70 | | -0.133446 |
| 7 6 | 1 1 | 55 | | -0.133446 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.469624 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.701617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.090024
Printed all double excitations greater than 0.178593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7971 %
Double Excitation Contribution : 6.2029 %
||T1||/||T2|| : 3.8886
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 | | 0.635039 |
| 3 2 | 1 1 | 17 | | -0.635039 |
| 6 7 | 1 1 | 70 | | 0.251465 |
| 7 6 | 1 1 | 55 | | -0.251465 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.054261 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.054261 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.117849 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.117849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049811
*******************************************************************************
--------------------------
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 0.3543660108 9.6427896704
2 0.7714110616 20.9911627822
3 0.8482790263 23.0828465014
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.971104283014995
@@ 4 2 -198.554059232152326
@@ 4 3 -198.477191267514627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2870 %
Double Excitation Contribution (+/-): 0.0899 % / 99.6231 %
||T1||/||T2|| : 0.0536
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 | | -0.021624 |
| 3 2 | 1 1 | 17 | | 0.021624 |
| 6 7 | 1 1 | 70 | | 0.027411 |
| 7 6 | 1 1 | 55 | | -0.027411 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.834362 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.517607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.010714
Printed all double excitations greater than 0.199713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4809 %
Double Excitation Contribution (+/-): 0.1083 % / 93.4108 %
||T1||/||T2|| : 0.2633
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 | | -0.156721 |
| 3 2 | 1 1 | 17 | | 0.156721 |
| 6 7 | 1 1 | 70 | | -0.083614 |
| 7 6 | 1 1 | 55 | | 0.083614 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.476970 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.788760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.050915
Printed all double excitations greater than 0.193411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1414 %
Double Excitation Contribution (+/-): 0.3567 % / 1.5019 %
||T1||/||T2|| : 7.2665
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 | | 0.626288 |
| 3 2 | 1 1 | 17 | | 0.626288 |
| 6 7 | 1 1 | 70 | | 0.307576 |
| 7 6 | 1 1 | 55 | | 0.307576 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.030676 |
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.030073 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.030676 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.030073 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.056319 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.056319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027266
*******************************************************************************
--------------------------
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 0.4800960432 13.0640778892
2 0.7996452820 21.7594549997
3 0.8349962632 22.7214041319
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.845374250597416
@@ 5 2 -198.525825011817261
@@ 5 3 -198.490474030594044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1622 %
Double Excitation Contribution : 5.8378 %
||T1||/||T2|| : 4.0162
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 | | 0.224169 |
| 3 7 | 1 1 | 129 | | 0.224169 |
| 5 1 | 1 2 | 29 | | 0.895000 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.052566 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.049868 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.106417 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.085126 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.085126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194074
Printed all double excitations greater than 0.048323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9866 %
Double Excitation Contribution : 8.0134 %
||T1||/||T2|| : 3.3881
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 | | -0.670886 |
| 3 7 | 1 1 | 129 | | 0.670886 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.106145 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.106145 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061317 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061317 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.103174 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.103174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191819
Printed all double excitations greater than 0.056616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0516 %
Double Excitation Contribution : 91.9484 %
||T1||/||T2|| : 0.2959
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 | | -0.200201 |
| 3 7 | 1 1 | 129 | | 0.200201 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.644329 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.644329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.056751
Printed all double excitations greater than 0.191779
*******************************************************************************
--------------------------
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 0.1332654335 3.6263369135
2 0.3775068692 10.2724844603
3 0.3789394855 10.3114679325
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.192204860273932
@@ 5 2 -198.947963424573913
@@ 5 3 -198.946530808289310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4816 %
Double Excitation Contribution (+/-): 0.1099 % / 0.4086 %
||T1||/||T2|| : 13.8523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.983075 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003160 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.008352 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008973 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007789 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009202 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003765 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005500 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005081 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007995 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007970 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011238 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007405 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004037 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004490 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004490 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007325 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009434 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011008 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004369 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007077 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003713 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007995 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.009382 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003871 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003798 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003713 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004939 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003628 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003134 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003635 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004577 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.002998 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003134 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003635 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004577 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.002998 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003513 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005874 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003143 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004305 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.002918 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003513 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005874 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003143 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004289 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.002990 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003717 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003245 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004209 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003199 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004289 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.002990 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003717 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003245 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004209 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003199 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | 0.003007 |
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.003037 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003753 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003470 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003333 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004701 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003027 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004079 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004127 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005492 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003685 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (-) 16219 | -0.002935 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003223 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003380 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004323 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003958 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004787 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007643 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003333 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004701 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003027 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004079 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004127 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005492 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003685 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (-) 18349 | -0.002935 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003223 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003380 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004323 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004787 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007643 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003958 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006786 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003867 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004410 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003649 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008444 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003845 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003461 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004676 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.002966 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003284 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004575 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.002977 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006786 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003867 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004410 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003649 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008444 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003845 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003461 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004676 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.002966 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003284 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004575 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.002977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3879 %
Double Excitation Contribution (+/-): 0.0855 % / 99.5267 %
||T1||/||T2|| : 0.0624
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 | | 0.036699 |
| 3 7 | 1 1 | 129 | | -0.036699 |
| 6 2 | 1 1 | 57 | | -0.019488 |
| 7 3 | 1 1 | 72 | | 0.019488 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695074 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.012456
Printed all double excitations greater than 0.199612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5131 %
Double Excitation Contribution (+/-): 0.0833 % / 99.4036 %
||T1||/||T2|| : 0.0718
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 | | -0.037454 |
| 3 7 | 1 1 | 129 | | -0.037454 |
| 5 1 | 1 1 | 1 | | -0.016028 |
| 5 1 | 1 2 | 29 | | -0.029580 |
| 6 2 | 1 1 | 57 | | 0.019252 |
| 7 3 | 1 1 | 72 | | 0.019252 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.694581 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.694581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.014326
Printed all double excitations greater than 0.199486
*******************************************************************************
--------------------------
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 0.1698046381 4.6206192492
2 0.6721378875 18.2898022976
3 0.7019040601 19.0997810587
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.155665655653479
@@ 6 2 -198.653332406344589
@@ 6 3 -198.623566233668356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4466 %
Double Excitation Contribution : 15.5534 %
||T1||/||T2|| : 2.3301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.911058 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.354871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.183790
Printed all double excitations greater than 0.078876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6564 %
Double Excitation Contribution : 84.3436 %
||T1||/||T2|| : 0.4308
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 | | -0.144053 |
| 5 2 | 1 1 | 31 | | 0.346733 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.871314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.079136
Printed all double excitations greater than 0.183678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6069 %
Double Excitation Contribution : 7.3931 %
||T1||/||T2|| : 3.5392
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 | | 0.945455 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.109041 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.147179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054380
*******************************************************************************
--------------------------
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 0.1513311824 4.1179309482
2 0.5968834619 16.2420252105
3 0.6845725478 18.6281666165
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.174139111361086
@@ 6 2 -198.728586831892358
@@ 6 3 -198.640897746045539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9254 %
Double Excitation Contribution (+/-): 0.1482 % / 2.9264 %
||T1||/||T2|| : 5.6147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.973815 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.148138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8596 %
Double Excitation Contribution (+/-): 2.2616 % / 66.8788 %
||T1||/||T2|| : 0.6681
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 | | -0.235493 |
| 5 2 | 1 1 | 31 | | 0.463224 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.777356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.111103
Printed all double excitations greater than 0.166301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8782 %
Double Excitation Contribution (+/-): 0.4940 % / 1.6278 %
||T1||/||T2|| : 6.7919
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 | | 0.960755 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.039915 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.072920 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.049070 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.029636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029133
*******************************************************************************
--------------------------
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 0.1698046381 4.6206192492
2 0.6721378875 18.2898022976
3 0.7019040601 19.0997810587
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.155665655653479
@@ 7 2 -198.653332406344589
@@ 7 3 -198.623566233668356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4466 %
Double Excitation Contribution : 15.5534 %
||T1||/||T2|| : 2.3301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.911058 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.354871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.183790
Printed all double excitations greater than 0.078876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6564 %
Double Excitation Contribution : 84.3436 %
||T1||/||T2|| : 0.4308
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 | | -0.144053 |
| 5 3 | 1 1 | 39 | | 0.346733 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.871314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.079136
Printed all double excitations greater than 0.183678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6069 %
Double Excitation Contribution : 7.3931 %
||T1||/||T2|| : 3.5392
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 | | 0.945455 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.109041 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.147179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054380
*******************************************************************************
--------------------------
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 0.1513311824 4.1179309482
2 0.5968834619 16.2420252105
3 0.6845725478 18.6281666165
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.174139111361086
@@ 7 2 -198.728586831892386
@@ 7 3 -198.640897746045539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9254 %
Double Excitation Contribution (+/-): 0.1482 % / 2.9264 %
||T1||/||T2|| : 5.6147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.973815 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.148138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8596 %
Double Excitation Contribution (+/-): 2.2616 % / 66.8788 %
||T1||/||T2|| : 0.6681
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 | | -0.235493 |
| 5 3 | 1 1 | 39 | | 0.463224 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.777356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.111103
Printed all double excitations greater than 0.166301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8782 %
Double Excitation Contribution (+/-): 0.4940 % / 1.6278 %
||T1||/||T2|| : 6.7919
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 | | 0.960755 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.039915 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.072920 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.049070 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.029636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029133
*******************************************************************************
--------------------------
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 0.3755440392 10.2190731375
2 0.7996459296 21.7594726220
3 0.8028308436 21.8461385416
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.949926254632686
@@ 8 2 -198.525824364207296
@@ 8 3 -198.522639450168015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0962 %
Double Excitation Contribution : 99.9038 %
||T1||/||T2|| : 0.0310
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 | | 0.018152 |
| 3 6 | 1 1 | 55 | | -0.018152 |
| 6 3 | 1 1 | 32 | | -0.009927 |
| 7 2 | 1 1 | 17 | | 0.009927 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696335 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.006203
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9865 %
Double Excitation Contribution : 8.0135 %
||T1||/||T2|| : 3.3880
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 | | 0.670886 |
| 3 6 | 1 1 | 55 | | 0.670885 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.106144 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.106144 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.103179 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.103179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.191819
Printed all double excitations greater than 0.056616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4367 %
Double Excitation Contribution : 5.5633 %
||T1||/||T2|| : 4.1201
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 | | -0.679800 |
| 3 6 | 1 1 | 55 | | 0.679801 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.109213 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.109213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194357
Printed all double excitations greater than 0.047173
*******************************************************************************
--------------------------
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 0.3775071163 10.2724911829
2 0.7480811702 20.3563241438
3 0.7850656271 21.3627224102
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.947963177525736
@@ 8 2 -198.577389123550205
@@ 8 3 -198.540404666657054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3878 %
Double Excitation Contribution (+/-): 0.0854 % / 99.5268 %
||T1||/||T2|| : 0.0624
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 | | -0.036696 |
| 3 6 | 1 1 | 55 | | -0.036696 |
| 6 3 | 1 1 | 32 | | 0.019486 |
| 7 2 | 1 1 | 17 | | 0.019486 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695074 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.012455
Printed all double excitations greater than 0.199612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7760 %
Double Excitation Contribution (+/-): 0.1332 % / 86.0907 %
||T1||/||T2|| : 0.3997
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 | | 0.250804 |
| 3 6 | 1 1 | 55 | | -0.250804 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.624195 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.624195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.074232
Printed all double excitations greater than 0.185714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1862 %
Double Excitation Contribution (+/-): 0.4501 % / 1.3637 %
||T1||/||T2|| : 7.3575
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 | | 0.687376 |
| 3 6 | 1 1 | 55 | | 0.687376 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.054798 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.054798 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036110 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026935
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3254702937977356
Iter. 1: Coupled cluster CC3 energy : -199.3526191919299038
Iter. 2: Coupled cluster CC3 energy : -199.3500239285146449
Iter. 3: Coupled cluster CC3 energy : -199.3525425607391526
Iter. 4: Coupled cluster CC3 energy : -199.3528312655279819
Iter. 5: Coupled cluster CC3 energy : -199.3528022143410112
Iter. 6: Coupled cluster CC3 energy : -199.3528181368735659
Iter. 7: Coupled cluster CC3 energy : -199.3528173215980246
Iter. 8: Coupled cluster CC3 energy : -199.3528092023645968
Iter. 9: Coupled cluster CC3 energy : -199.3528115456796286
Iter. 10: Coupled cluster CC3 energy : -199.3528104792462443
Iter. 11: Coupled cluster CC3 energy : -199.3528112891503667
Iter. 12: Coupled cluster CC3 energy : -199.3528113082315087
Iter. 13: Coupled cluster CC3 energy : -199.3528113410233118
Iter. 14: Coupled cluster CC3 energy : -199.3528112514496797
Iter. 15: Coupled cluster CC3 energy : -199.3528112745684382
Iter. 16: Coupled cluster CC3 energy : -199.3528112989040721
Iter. 17: Coupled cluster CC3 energy : -199.3528113055777453
CC3 energy converged to within 0.10D-07 is -199.352811305578
Final 2-norm of the CC vector function: 3.35839681D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7321554971
Total RSTAR energy: -199.3254702938
Total CC3 energy: -199.3528113056
+--------------------------------------------+
! 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= 0.733719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2049413115 5.5767367675
2 0.2122447099 5.7754723487
3 0.5943494509 16.1730712645
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.147869994085994
@@ 1 2 -199.140566595638120
@@ 1 3 -198.758461854639563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0740 %
Double Excitation Contribution : 99.9260 %
||T1||/||T2|| : 0.0272
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 | | 0.010391 |
| 3 3 | 1 1 | 70 | | -0.010391 |
| 6 6 | 1 1 | 113 | | -0.013139 |
| 7 7 | 1 1 | 128 | | 0.013139 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.587593 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.587593 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.352336 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.352336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.005442
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1246 %
Double Excitation Contribution : 99.8754 %
||T1||/||T2|| : 0.0353
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 | | -0.011154 |
| 3 3 | 1 1 | 70 | | -0.011154 |
| 5 5 | 1 1 | 85 | | -0.020891 |
| 6 6 | 1 1 | 113 | | 0.013405 |
| 7 7 | 1 1 | 128 | | 0.013405 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.571342 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.571342 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.376914 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.376914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.007060
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2195 %
Double Excitation Contribution : 88.7805 %
||T1||/||T2|| : 0.3555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.094039 |
| 1 1 | 4 2 | 31 | | 0.079657 |
| 5 5 | 1 1 | 85 | | 0.297431 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.198942 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.198942 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.697622 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.339457 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.066991
Printed all double excitations greater than 0.188447
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= 0.594349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209119 5.690416
2 0.216210 5.883365
3 0.600200 16.332266
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= 0.600200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208949 5.685783
2 0.216049 5.879003
3 0.599967 16.325931
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= 0.599967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208955 5.685962
2 0.216056 5.879174
3 0.599975 16.326141
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.752836653759658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0759 %
Double Excitation Contribution : 99.9241 %
||T1||/||T2|| : 0.0276
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 | | 0.010590 |
| 3 3 | 1 1 | 70 | | -0.010590 |
| 6 6 | 1 1 | 113 | | -0.013324 |
| 7 7 | 1 1 | 128 | | 0.013324 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.586053 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.586053 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.354563 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.354563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.005510
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1264 %
Double Excitation Contribution : 99.8736 %
||T1||/||T2|| : 0.0356
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 | | -0.011341 |
| 3 3 | 1 1 | 70 | | -0.011341 |
| 5 5 | 1 1 | 85 | | -0.020876 |
| 6 6 | 1 1 | 113 | | 0.013578 |
| 7 7 | 1 1 | 128 | | 0.013578 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.570376 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.570376 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.378125 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.378125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.007110
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6546 %
Double Excitation Contribution : 88.3454 %
||T1||/||T2|| : 0.3632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.096936 |
| 1 1 | 4 2 | 31 | | 0.081388 |
| 5 5 | 1 1 | 85 | | 0.302785 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.192015 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.192015 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.708787 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.327819 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.327819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.068278
Printed all double excitations greater than 0.187984
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= 0.216056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219195 5.964597
2 0.225841 6.145459
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= 0.225841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218953 5.958022
2 0.225611 6.139197
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= 0.225611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218959 5.958168
2 0.225617 6.139342
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.127194636927129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0805 %
Double Excitation Contribution : 99.9195 %
||T1||/||T2|| : 0.0284
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 | | 0.011060 |
| 3 3 | 1 1 | 70 | | -0.011060 |
| 6 6 | 1 1 | 113 | | -0.013774 |
| 7 7 | 1 1 | 128 | | 0.013774 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.582742 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.582742 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.359276 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.359276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.005676
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1309 %
Double Excitation Contribution : 99.8691 %
||T1||/||T2|| : 0.0362
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 | | -0.011785 |
| 3 3 | 1 1 | 70 | | -0.011785 |
| 5 5 | 1 1 | 85 | | -0.020907 |
| 6 6 | 1 1 | 113 | | 0.013995 |
| 7 7 | 1 1 | 128 | | 0.013995 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.568242 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.568242 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.380772 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.380772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.007237
Printed all double excitations greater than 0.199869
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219121 5.962585
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219117 5.962479
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.133694234927702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0805 %
Double Excitation Contribution : 99.9195 %
||T1||/||T2|| : 0.0284
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 | | 0.011060 |
| 3 3 | 1 1 | 70 | | -0.011060 |
| 6 6 | 1 1 | 113 | | -0.013777 |
| 7 7 | 1 1 | 128 | | 0.013777 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.582724 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.582724 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.359299 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.359299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.005676
Printed all double excitations greater than 0.199919
--------------------------
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= 0.848277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8046254253 21.8949715933
2 0.8167222734 22.2241435731
3 0.8274885876 22.5171098876
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.548185880264327
@@ 1 2 -198.536089032224112
@@ 1 3 -198.525322717939162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3998 %
Double Excitation Contribution (+/-): 1.5878 % / 4.0124 %
||T1||/||T2|| : 4.1057
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 | | 0.475757 |
| 3 3 | 1 1 | 70 | | 0.475757 |
| 5 5 | 1 1 | 85 | | 0.556148 |
| 6 6 | 1 1 | 113 | | 0.279129 |
| 7 7 | 1 1 | 128 | | 0.279129 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.075097 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.075097 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.060675 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067390 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067390 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.062211 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.062211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194319
Printed all double excitations greater than 0.047330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0818 %
Double Excitation Contribution (+/-): 6.5466 % / 17.3716 %
||T1||/||T2|| : 1.7835
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 | | 0.431949 |
| 2 2 | 1 1 | 55 | | -0.391607 |
| 3 3 | 1 1 | 70 | | -0.391607 |
| 5 5 | 1 1 | 85 | | 0.378364 |
| 6 6 | 1 1 | 113 | | -0.226829 |
| 7 7 | 1 1 | 128 | | -0.226829 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.168699 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.190751 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.168699 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.190751 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.184072 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.184072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.174450
Printed all double excitations greater than 0.097812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2356 %
Double Excitation Contribution (+/-): 4.6487 % / 11.1157 %
||T1||/||T2|| : 2.3116
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 | | 0.725266 |
| 5 5 | 1 1 | 85 | | 0.514368 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.144413 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.123197 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.144413 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.123197 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.163401 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.163401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.183560
Printed all double excitations greater than 0.079409
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= 0.827489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804718 21.897499
2 0.817094 22.234252
3 0.827823 22.526202
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= 0.827823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804718 21.897494
2 0.817089 22.234120
3 0.827818 22.526077
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.524993192352042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6237 %
Double Excitation Contribution (+/-): 1.5051 % / 3.8712 %
||T1||/||T2|| : 4.1953
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 | | 0.478404 |
| 3 3 | 1 1 | 70 | | 0.478404 |
| 5 5 | 1 1 | 85 | | 0.552212 |
| 6 6 | 1 1 | 113 | | 0.280682 |
| 7 7 | 1 1 | 128 | | 0.280682 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.072390 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.072390 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.060138 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067382 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067382 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.059395 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.059395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194549
Printed all double excitations greater than 0.046374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2613 %
Double Excitation Contribution (+/-): 6.2048 % / 16.5339 %
||T1||/||T2|| : 1.8433
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 | | 0.446156 |
| 2 2 | 1 1 | 55 | | -0.383508 |
| 3 3 | 1 1 | 70 | | -0.383508 |
| 5 5 | 1 1 | 85 | | 0.398434 |
| 6 6 | 1 1 | 113 | | -0.222075 |
| 7 7 | 1 1 | 128 | | -0.222075 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.163872 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.185671 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.163872 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.185671 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.178527 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.178527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.175797
Printed all double excitations greater than 0.095370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0890 %
Double Excitation Contribution (+/-): 5.0074 % / 11.9036 %
||T1||/||T2|| : 2.2166
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 | | 0.724614 |
| 5 5 | 1 1 | 85 | | 0.507471 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.150262 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.129327 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.150262 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.129327 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.169844 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.169844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.182306
Printed all double excitations greater than 0.082246
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= 0.817089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804761 21.898652
2 0.817275 22.239180
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= 0.817275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804761 21.898656
2 0.817274 22.239145
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.535537746875008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7309 %
Double Excitation Contribution (+/-): 1.4630 % / 3.8061 %
||T1||/||T2|| : 4.2401
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 | | 0.479649 |
| 3 3 | 1 1 | 70 | | 0.479649 |
| 5 5 | 1 1 | 85 | | 0.550323 |
| 6 6 | 1 1 | 113 | | 0.281439 |
| 7 7 | 1 1 | 128 | | 0.281439 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.070979 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.070979 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.059896 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067374 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067374 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.058078 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.058078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194660
Printed all double excitations greater than 0.045909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8928 %
Double Excitation Contribution (+/-): 6.0239 % / 16.0833 %
||T1||/||T2|| : 1.8771
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 | | 0.453157 |
| 2 2 | 1 1 | 55 | | -0.379460 |
| 3 3 | 1 1 | 70 | | -0.379460 |
| 5 5 | 1 1 | 85 | | 0.408379 |
| 6 6 | 1 1 | 113 | | -0.219670 |
| 7 7 | 1 1 | 128 | | -0.219670 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.161260 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.182847 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.161260 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.182847 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.175480 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.175480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.176514
Printed all double excitations greater than 0.094037
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804808 21.899934
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.548003501155591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8511 %
Double Excitation Contribution (+/-): 1.4161 % / 3.7329 %
||T1||/||T2|| : 4.2920
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 | | 0.481048 |
| 3 3 | 1 1 | 70 | | 0.481048 |
| 5 5 | 1 1 | 85 | | 0.548221 |
| 6 6 | 1 1 | 113 | | 0.282237 |
| 7 7 | 1 1 | 128 | | 0.282237 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.045783 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.069373 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.045783 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.069373 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.059632 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067359 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067359 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.056525 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.056525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194783
Printed all double excitations greater than 0.045383
*******************************************************************************
--------------------------
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= 0.766295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0959750152 2.6116130144
2 0.5918866743 16.1060557041
3 0.7636617075 20.7802921286
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.256836290331648
@@ 2 2 -198.760924631242233
@@ 2 3 -198.589149598100732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8420 %
Double Excitation Contribution : 15.1580 %
||T1||/||T2|| : 2.3658
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 | | 0.912751 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.348510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.184219
Printed all double excitations greater than 0.077867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0801 %
Double Excitation Contribution : 88.9199 %
||T1||/||T2|| : 0.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.081791 |
| 5 6 | 1 1 | 81 | | 0.310513 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.899734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.066573
Printed all double excitations greater than 0.188595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0066 %
Double Excitation Contribution : 7.9934 %
||T1||/||T2|| : 3.3927
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 | | 0.614705 |
| 5 6 | 2 1 | 82 | | -0.728228 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.060734 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.100443 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.098542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191840
Printed all double excitations greater than 0.056545
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= 0.763662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095986 2.611916
2 0.591979 16.108567
3 0.763660 20.780247
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.589151258014226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8454 %
Double Excitation Contribution : 15.1546 %
||T1||/||T2|| : 2.3661
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 | | 0.912770 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.348460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.184223
Printed all double excitations greater than 0.077858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0791 %
Double Excitation Contribution : 88.9209 %
||T1||/||T2|| : 0.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.081791 |
| 5 6 | 1 1 | 81 | | 0.310495 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.899740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.066570
Printed all double excitations greater than 0.188596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0066 %
Double Excitation Contribution : 7.9934 %
||T1||/||T2|| : 3.3927
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 | | 0.614704 |
| 5 6 | 2 1 | 82 | | -0.728230 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.060735 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.100440 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.098543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191840
Printed all double excitations greater than 0.056545
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= 0.591979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096738 2.632382
2 0.597577 16.260909
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= 0.597577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096715 2.631760
2 0.597404 16.256200
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= 0.597404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096716 2.631779
2 0.597410 16.256350
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.755401430346552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0715 %
Double Excitation Contribution : 14.9285 %
||T1||/||T2|| : 2.3872
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 | | 0.914012 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.345463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.184468
Printed all double excitations greater than 0.077275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0317 %
Double Excitation Contribution : 88.9683 %
||T1||/||T2|| : 0.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.083194 |
| 5 6 | 1 1 | 81 | | 0.308938 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.899461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.066428
Printed all double excitations greater than 0.188646
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098668 2.684889
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098661 2.684711
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.254150006846430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6230 %
Double Excitation Contribution : 14.3770 %
||T1||/||T2|| : 2.4404
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 | | 0.917028 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.338011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.185065
Printed all double excitations greater than 0.075834
*******************************************************************************
--------------------------
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= 0.735034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0652295227 1.7749856029
2 0.5242589418 14.2658114921
3 0.7308780191 19.8882025881
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.287581782919716
@@ 2 2 -198.828552363731490
@@ 2 3 -198.621933286487689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8611 %
Double Excitation Contribution (+/-): 0.1933 % / 2.9456 %
||T1||/||T2|| : 5.5550
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 | | 0.972768 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.144361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7161 %
Double Excitation Contribution (+/-): 3.3975 % / 74.8864 %
||T1||/||T2|| : 0.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.143840 |
| 1 2 | 4 1 | 34 | | -0.094949 |
| 5 6 | 1 1 | 81 | | 0.417666 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.832531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.093201
Printed all double excitations greater than 0.176956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8098 %
Double Excitation Contribution (+/-): 0.4445 % / 2.7456 %
||T1||/||T2|| : 5.5088
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 | | 0.706721 |
| 5 6 | 2 1 | 82 | | -0.669480 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.086357 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.052251 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.039943 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.059395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035722
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= 0.730878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065239 1.775246
2 0.524408 14.269875
3 0.730865 19.887854
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.621946111712901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8621 %
Double Excitation Contribution (+/-): 0.1933 % / 2.9446 %
||T1||/||T2|| : 5.5560
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 | | 0.972774 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.144324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7151 %
Double Excitation Contribution (+/-): 3.3979 % / 74.8871 %
||T1||/||T2|| : 0.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.143882 |
| 1 2 | 4 1 | 34 | | -0.094968 |
| 5 6 | 1 1 | 81 | | 0.417629 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.832524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.093199
Printed all double excitations greater than 0.176958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8098 %
Double Excitation Contribution (+/-): 0.4445 % / 2.7457 %
||T1||/||T2|| : 5.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.706721 |
| 5 6 | 2 1 | 82 | | -0.669482 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.086357 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.052251 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.039942 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.059395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035722
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= 0.524408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065918 1.793708
2 0.531365 14.459182
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= 0.531365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065902 1.793297
2 0.531145 14.453188
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= 0.531145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065903 1.793305
2 0.531152 14.453371
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.821659686738855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9197 %
Double Excitation Contribution (+/-): 0.1924 % / 2.8879 %
||T1||/||T2|| : 5.6093
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 | | 0.973099 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.142656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7182 %
Double Excitation Contribution (+/-): 3.4035 % / 74.8783 %
||T1||/||T2|| : 0.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.147115 |
| 1 2 | 4 1 | 34 | | -0.095409 |
| 5 6 | 1 1 | 81 | | 0.415768 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.831768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.093205
Printed all double excitations greater than 0.176954
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067268 1.830456
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067268 1.830444
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.285543720365155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0261 %
Double Excitation Contribution (+/-): 0.1910 % / 2.7829 %
||T1||/||T2|| : 5.7119
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 | | 0.973696 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.139488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034490
*******************************************************************************
--------------------------
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= 0.766295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0959750152 2.6116130144
2 0.5918866743 16.1060557041
3 0.7636617075 20.7802921286
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.256836290331620
@@ 3 2 -198.760924631242233
@@ 3 3 -198.589149598100704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8420 %
Double Excitation Contribution : 15.1580 %
||T1||/||T2|| : 2.3658
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 | | 0.912751 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.348510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.184219
Printed all double excitations greater than 0.077867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0801 %
Double Excitation Contribution : 88.9199 %
||T1||/||T2|| : 0.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.081791 |
| 5 7 | 1 1 | 89 | | 0.310513 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.899734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.066573
Printed all double excitations greater than 0.188595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0066 %
Double Excitation Contribution : 7.9934 %
||T1||/||T2|| : 3.3927
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 | | 0.614705 |
| 5 7 | 2 1 | 90 | | -0.728228 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.060734 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.100443 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.098542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191840
Printed all double excitations greater than 0.056545
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= 0.763662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095986 2.611916
2 0.591979 16.108567
3 0.763660 20.780247
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.589151258014226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8454 %
Double Excitation Contribution : 15.1546 %
||T1||/||T2|| : 2.3661
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 | | 0.912770 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.348460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.184223
Printed all double excitations greater than 0.077858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0791 %
Double Excitation Contribution : 88.9209 %
||T1||/||T2|| : 0.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.081791 |
| 5 7 | 1 1 | 89 | | 0.310495 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.899740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.066570
Printed all double excitations greater than 0.188596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0066 %
Double Excitation Contribution : 7.9934 %
||T1||/||T2|| : 3.3927
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 | | 0.614704 |
| 5 7 | 2 1 | 90 | | -0.728230 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.060735 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.100440 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.098543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191840
Printed all double excitations greater than 0.056545
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= 0.591979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096738 2.632382
2 0.597577 16.260909
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= 0.597577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096715 2.631760
2 0.597404 16.256200
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= 0.597404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096716 2.631779
2 0.597410 16.256350
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.755401430346524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0715 %
Double Excitation Contribution : 14.9285 %
||T1||/||T2|| : 2.3872
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 | | 0.914012 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.345463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.184468
Printed all double excitations greater than 0.077275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0317 %
Double Excitation Contribution : 88.9683 %
||T1||/||T2|| : 0.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.083194 |
| 5 7 | 1 1 | 89 | | 0.308938 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.899461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.066428
Printed all double excitations greater than 0.188646
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098668 2.684889
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098661 2.684711
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.254150006846430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6230 %
Double Excitation Contribution : 14.3770 %
||T1||/||T2|| : 2.4404
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 | | 0.917028 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.338011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.185065
Printed all double excitations greater than 0.075834
*******************************************************************************
--------------------------
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= 0.735034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0652295227 1.7749856029
2 0.5242589418 14.2658114921
3 0.7308780191 19.8882025881
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.287581782919688
@@ 3 2 -198.828552363731461
@@ 3 3 -198.621933286487661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8611 %
Double Excitation Contribution (+/-): 0.1933 % / 2.9456 %
||T1||/||T2|| : 5.5550
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 | | 0.972768 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.144361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7161 %
Double Excitation Contribution (+/-): 3.3975 % / 74.8864 %
||T1||/||T2|| : 0.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.143840 |
| 1 3 | 4 1 | 42 | | -0.094949 |
| 5 7 | 1 1 | 89 | | 0.417666 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.832531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.093201
Printed all double excitations greater than 0.176956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8098 %
Double Excitation Contribution (+/-): 0.4445 % / 2.7456 %
||T1||/||T2|| : 5.5088
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 | | 0.706721 |
| 5 7 | 2 1 | 90 | | -0.669480 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.086357 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.052251 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.039943 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.059395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035722
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= 0.730878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065239 1.775246
2 0.524408 14.269875
3 0.730865 19.887854
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.621946111712901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8621 %
Double Excitation Contribution (+/-): 0.1933 % / 2.9446 %
||T1||/||T2|| : 5.5560
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 | | 0.972774 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.144324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7151 %
Double Excitation Contribution (+/-): 3.3979 % / 74.8871 %
||T1||/||T2|| : 0.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.143882 |
| 1 3 | 4 1 | 42 | | -0.094968 |
| 5 7 | 1 1 | 89 | | 0.417629 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.832524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.093199
Printed all double excitations greater than 0.176958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8098 %
Double Excitation Contribution (+/-): 0.4445 % / 2.7457 %
||T1||/||T2|| : 5.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.706721 |
| 5 7 | 2 1 | 90 | | -0.669482 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.086357 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.052251 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.039942 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.059395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035722
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= 0.524408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065918 1.793708
2 0.531365 14.459182
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= 0.531365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065902 1.793297
2 0.531145 14.453188
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= 0.531145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065903 1.793305
2 0.531152 14.453371
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.821659686738855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9197 %
Double Excitation Contribution (+/-): 0.1924 % / 2.8879 %
||T1||/||T2|| : 5.6093
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 | | 0.973099 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.142656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7182 %
Double Excitation Contribution (+/-): 3.4035 % / 74.8783 %
||T1||/||T2|| : 0.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.147115 |
| 1 3 | 4 1 | 42 | | -0.095409 |
| 5 7 | 1 1 | 89 | | 0.415768 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.831768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.093205
Printed all double excitations greater than 0.176954
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067268 1.830456
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067268 1.830444
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.285543720365155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0261 %
Double Excitation Contribution (+/-): 0.1910 % / 2.7829 %
||T1||/||T2|| : 5.7119
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 | | 0.973696 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.139488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034490
*******************************************************************************
--------------------------
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= 0.872104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2004906683 5.4556286057
2 0.5870832397 15.9753475974
3 0.8668976220 23.5894842630
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.152320637276546
@@ 4 2 -198.765728065927192
@@ 4 3 -198.485913683574438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution : 99.9629 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007302 |
| 3 2 | 1 1 | 17 | | -0.007302 |
| 6 7 | 1 1 | 70 | | 0.009276 |
| 7 6 | 1 1 | 55 | | 0.009276 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.846261 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.502034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003851
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1292 %
Double Excitation Contribution : 99.8708 %
||T1||/||T2|| : 0.0360
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 | | -0.021467 |
| 3 2 | 1 1 | 17 | | -0.021467 |
| 6 7 | 1 1 | 70 | | -0.010287 |
| 7 6 | 1 1 | 55 | | -0.010287 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.497059 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.839685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.007189
Printed all double excitations greater than 0.199871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6288 %
Double Excitation Contribution : 13.3712 %
||T1||/||T2|| : 2.5453
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 | | -0.626773 |
| 3 2 | 1 1 | 17 | | -0.626773 |
| 6 7 | 1 1 | 70 | | -0.196091 |
| 7 6 | 1 1 | 55 | | -0.196091 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.108855 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.108855 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.179175 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.179175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.186149
Printed all double excitations greater than 0.073133
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= 0.866898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200664 5.460352
2 0.587517 15.987151
3 0.866903 23.589642
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.485907874029181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution : 99.9629 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007309 |
| 3 2 | 1 1 | 17 | | -0.007309 |
| 6 7 | 1 1 | 70 | | 0.009282 |
| 7 6 | 1 1 | 55 | | 0.009282 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.846161 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.502194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003854
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1298 %
Double Excitation Contribution : 99.8702 %
||T1||/||T2|| : 0.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.021520 |
| 3 2 | 1 1 | 17 | | -0.021520 |
| 6 7 | 1 1 | 70 | | -0.010315 |
| 7 6 | 1 1 | 55 | | -0.010315 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.497181 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.839556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.007206
Printed all double excitations greater than 0.199870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6404 %
Double Excitation Contribution : 13.3596 %
||T1||/||T2|| : 2.5466
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 | | -0.626825 |
| 3 2 | 1 1 | 17 | | -0.626825 |
| 6 7 | 1 1 | 70 | | -0.196073 |
| 7 6 | 1 1 | 55 | | -0.196073 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.108807 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.108807 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.179073 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.179073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.186162
Printed all double excitations greater than 0.073102
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= 0.587517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209315 5.695764
2 0.608399 16.555372
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= 0.608399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208710 5.679280
2 0.606983 16.516845
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= 0.606983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208751 5.680404
2 0.607080 16.519487
Converged root to diff. -0.000097 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.745731320080552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0391 %
Double Excitation Contribution : 99.9609 %
||T1||/||T2|| : 0.0198
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 | | -0.007604 |
| 3 2 | 1 1 | 17 | | -0.007604 |
| 6 7 | 1 1 | 70 | | 0.009555 |
| 7 6 | 1 1 | 55 | | 0.009555 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.841784 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.508986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.003954
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1613 %
Double Excitation Contribution : 99.8387 %
||T1||/||T2|| : 0.0402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.024049 |
| 3 2 | 1 1 | 17 | | -0.024049 |
| 6 7 | 1 1 | 70 | | -0.011950 |
| 7 6 | 1 1 | 55 | | -0.011950 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.502037 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.833961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.008032
Printed all double excitations greater than 0.199839
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219372 5.969412
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219111 5.962321
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219118 5.962496
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.133693606416841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0416 %
Double Excitation Contribution : 99.9584 %
||T1||/||T2|| : 0.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007950 |
| 3 2 | 1 1 | 17 | | -0.007950 |
| 6 7 | 1 1 | 70 | | 0.009899 |
| 7 6 | 1 1 | 55 | | 0.009899 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.837047 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.516208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.004079
Printed all double excitations greater than 0.199958
*******************************************************************************
--------------------------
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
3 8.44111655D-01 2.40150045D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18988936
2 0.50764480
3 0.84411165
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.401500D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.848279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1898893544 5.1671521804
2 0.5076448065 13.8137178729
3 0.8191497418 22.2901983506
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.162921951163071
@@ 4 2 -198.845166499039834
@@ 4 3 -198.533661563742811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1395 %
Double Excitation Contribution (+/-): 0.0880 % / 99.7725 %
||T1||/||T2|| : 0.0374
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 | | -0.012928 |
| 3 2 | 1 1 | 17 | | 0.012928 |
| 6 7 | 1 1 | 70 | | 0.018599 |
| 7 6 | 1 1 | 55 | | -0.018599 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.882038 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.433521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.007471
Printed all double excitations greater than 0.199860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3446 %
Double Excitation Contribution (+/-): 0.0945 % / 99.5609 %
||T1||/||T2|| : 0.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.035561 |
| 3 2 | 1 1 | 17 | | 0.035561 |
| 6 7 | 1 1 | 70 | | -0.013462 |
| 7 6 | 1 1 | 55 | | 0.013462 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.428566 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.876062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.011741
Printed all double excitations greater than 0.199655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0957 %
Double Excitation Contribution (+/-): 30.9663 % / 68.9379 %
||T1||/||T2|| : 0.0310
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 | | -0.020453 |
| 7 6 | 1 1 | 55 | | -0.020458 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | -0.381867 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | -0.377482 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | -0.381864 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.377571 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.404508 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | 0.404412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.006188
Printed all double excitations greater than 0.199904
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= 0.819150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190946 5.195917
2 0.510032 13.878670
3 0.820142 22.317194
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= 0.820142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190911 5.194949
2 0.509952 13.876492
3 0.820108 22.316284
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.532702949824454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1405 %
Double Excitation Contribution (+/-): 0.0879 % / 99.7716 %
||T1||/||T2|| : 0.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.012994 |
| 3 2 | 1 1 | 17 | | 0.012994 |
| 6 7 | 1 1 | 70 | | 0.018681 |
| 7 6 | 1 1 | 55 | | -0.018680 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.881241 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.435045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.007497
Printed all double excitations greater than 0.199859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3523 %
Double Excitation Contribution (+/-): 0.0945 % / 99.5532 %
||T1||/||T2|| : 0.0595
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 | | -0.035961 |
| 3 2 | 1 1 | 17 | | 0.035961 |
| 6 7 | 1 1 | 70 | | -0.013746 |
| 7 6 | 1 1 | 55 | | 0.013746 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.429851 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.875110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.011872
Printed all double excitations greater than 0.199647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0990 %
Double Excitation Contribution (+/-): 30.9105 % / 68.9905 %
||T1||/||T2|| : 0.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.020841 |
| 7 6 | 1 1 | 55 | | -0.020846 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | -0.381497 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | -0.377762 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | -0.381494 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.377863 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.404599 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | 0.404489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.006293
Printed all double excitations greater than 0.199901
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= 0.509952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201126 5.472922
2 0.532403 14.487426
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= 0.532403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200444 5.454352
2 0.530939 14.447588
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= 0.530939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200488 5.455568
2 0.531035 14.450200
Converged root to diff. -0.000096 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.821776213492512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1490 %
Double Excitation Contribution (+/-): 0.0869 % / 99.7641 %
||T1||/||T2|| : 0.0386
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 | | -0.013595 |
| 3 2 | 1 1 | 17 | | 0.013595 |
| 6 7 | 1 1 | 70 | | 0.019336 |
| 7 6 | 1 1 | 55 | | -0.019336 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.874356 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.447959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.007720
Printed all double excitations greater than 0.199851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4311 %
Double Excitation Contribution (+/-): 0.0942 % / 99.4747 %
||T1||/||T2|| : 0.0658
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 | | -0.039828 |
| 3 2 | 1 1 | 17 | | 0.039828 |
| 6 7 | 1 1 | 70 | | -0.016413 |
| 7 6 | 1 1 | 55 | | 0.016413 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.440613 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.866761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.013131
Printed all double excitations greater than 0.199568
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209811 5.709246
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209568 5.702625
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209574 5.702798
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.143237325757696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1570 %
Double Excitation Contribution (+/-): 0.0860 % / 99.7570 %
||T1||/||T2|| : 0.0396
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 | | -0.014139 |
| 3 2 | 1 1 | 17 | | 0.014139 |
| 6 7 | 1 1 | 70 | | 0.019929 |
| 7 6 | 1 1 | 55 | | -0.019929 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.868690 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.458244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.007924
Printed all double excitations greater than 0.199843
*******************************************************************************
--------------------------
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= 0.834996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4562033104 12.4139235583
2 0.5648826309 15.3712383022
3 0.6382937344 17.3688560458
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.896607995135497
@@ 5 2 -198.787928674706109
@@ 5 3 -198.714517571169495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1698 %
Double Excitation Contribution : 9.8302 %
||T1||/||T2|| : 3.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.900220 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.105378 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.164659 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.164659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.189916
Printed all double excitations greater than 0.062706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1348 %
Double Excitation Contribution : 99.8652 %
||T1||/||T2|| : 0.0367
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 | | 0.021408 |
| 3 7 | 1 1 | 129 | | -0.021408 |
| 6 2 | 1 1 | 57 | | 0.011522 |
| 7 3 | 1 1 | 72 | | -0.011522 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.689091 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.689091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.007342
Printed all double excitations greater than 0.199865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5834 %
Double Excitation Contribution : 93.4166 %
||T1||/||T2|| : 0.2655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.143776 |
| 5 1 | 1 2 | 29 | | 0.205409 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.653481 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.653481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.051316
Printed all double excitations greater than 0.193305
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= 0.638294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459743 12.510230
2 0.580306 15.790933
3 0.651386 17.725108
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= 0.651386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459528 12.504384
2 0.579350 15.764912
3 0.650573 17.702986
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= 0.650573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459540 12.504722
2 0.579410 15.766542
3 0.650624 17.704370
Converged root to diff. -0.000051 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.702187669354430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6055 %
Double Excitation Contribution : 9.3945 %
||T1||/||T2|| : 3.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.900394 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.106830 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.157069 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.157069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.190374
Printed all double excitations greater than 0.061301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1622 %
Double Excitation Contribution : 99.8378 %
||T1||/||T2|| : 0.0403
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 | | 0.023866 |
| 3 7 | 1 1 | 129 | | -0.023866 |
| 6 2 | 1 1 | 57 | | 0.012408 |
| 7 3 | 1 1 | 72 | | -0.012408 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.687857 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.687857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.008054
Printed all double excitations greater than 0.199838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1290 %
Double Excitation Contribution : 93.8710 %
||T1||/||T2|| : 0.2555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.147292 |
| 5 1 | 1 2 | 29 | | 0.192099 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.654174 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.654174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.049514
Printed all double excitations greater than 0.193774
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= 0.579410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460681 12.535761
2 0.584496 15.904949
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= 0.584496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460602 12.533621
2 0.584141 15.895298
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= 0.584141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460607 12.533760
2 0.584166 15.895976
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.768644931655786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7374 %
Double Excitation Contribution : 9.2626 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.900402 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.107272 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.154700 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.154700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1721 %
Double Excitation Contribution : 99.8279 %
||T1||/||T2|| : 0.0415
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 | | 0.024702 |
| 3 7 | 1 1 | 129 | | -0.024702 |
| 6 2 | 1 1 | 57 | | 0.012708 |
| 7 3 | 1 1 | 72 | | -0.012708 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.687444 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.687444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.008297
Printed all double excitations greater than 0.199828
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462434 12.583463
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462410 12.582821
Converged root to diff. 0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.890401135565327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9495 %
Double Excitation Contribution : 9.0505 %
||T1||/||T2|| : 3.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.900322 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.107960 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.150810 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.150810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.190735
Printed all double excitations greater than 0.060168
*******************************************************************************
--------------------------
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= 0.378939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1438318236 3.9138630147
2 0.2368018253 6.4437054506
3 0.2385563048 6.4914472656
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.208979481938798
@@ 5 2 -199.116009480251989
@@ 5 3 -199.114255000778371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4047 %
Double Excitation Contribution (+/-): 0.1177 % / 0.4776 %
||T1||/||T2|| : 12.9220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.983085 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003202 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009122 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009817 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008320 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009687 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003985 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005673 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005202 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008455 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008907 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011618 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007873 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004110 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005036 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005036 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007815 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010212 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011534 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004542 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007288 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003686 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008455 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010234 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004233 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004048 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003686 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005271 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003864 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003640 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004053 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005089 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003127 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003640 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004053 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005089 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003127 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003635 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006196 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003212 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004256 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003122 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003635 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006196 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003212 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004339 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003791 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003272 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004106 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003172 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004339 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003791 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003272 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004106 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003172 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003657 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003488 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003638 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004911 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003136 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004085 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004214 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005432 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003875 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003265 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003444 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004080 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005157 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008244 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003638 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004911 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003136 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004085 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004214 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005432 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003875 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003265 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003444 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005157 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008244 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004080 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007777 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004057 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004828 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003863 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009720 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003913 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003871 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012805 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004374 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003631 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004909 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007777 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004057 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004828 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003863 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009720 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003913 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003871 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012805 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004374 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003631 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1936 %
Double Excitation Contribution (+/-): 0.0818 % / 99.7246 %
||T1||/||T2|| : 0.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.023858 |
| 3 7 | 1 1 | 129 | | -0.023858 |
| 6 2 | 1 1 | 57 | | -0.014680 |
| 7 3 | 1 1 | 72 | | 0.014680 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695179 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.008801
Printed all double excitations greater than 0.199806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7072 %
Double Excitation Contribution (+/-): 0.0800 % / 99.2128 %
||T1||/||T2|| : 0.0844
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 | | -0.023410 |
| 3 7 | 1 1 | 129 | | -0.023410 |
| 5 1 | 1 2 | 29 | | -0.070284 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.693345 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.016819
Printed all double excitations greater than 0.199292
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= 0.238556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144042 3.919581
2 0.240082 6.532975
3 0.241823 6.580330
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= 0.241823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144038 3.919481
2 0.240008 6.530959
3 0.241749 6.578323
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.111062386411220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.1175 % / 0.4744 %
||T1||/||T2|| : 12.9598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.983092 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003201 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009100 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009793 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008309 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009677 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003980 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005670 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005200 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008446 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008883 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011604 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007860 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004111 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005018 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005018 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007805 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010192 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011523 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004539 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007285 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003689 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008446 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010203 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004220 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004042 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003689 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005262 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003859 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003619 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004039 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005072 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003124 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003619 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004039 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005072 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003124 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003634 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006187 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003210 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004258 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003116 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003634 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006187 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003210 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004342 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003789 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003270 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004112 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003173 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004342 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003789 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003270 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004112 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003173 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003662 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003489 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003623 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004905 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003130 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004090 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004210 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005439 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003871 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003264 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003443 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004077 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005149 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008228 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003623 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004905 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003130 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004090 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004210 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005439 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003871 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003264 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003443 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005149 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008228 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004077 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007752 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004054 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004817 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009688 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003913 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003858 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012387 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004307 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003615 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004902 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007752 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004054 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004817 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009688 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003913 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003858 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012387 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004307 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003615 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.003077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1980 %
Double Excitation Contribution (+/-): 0.0814 % / 99.7206 %
||T1||/||T2|| : 0.0445
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 | | 0.024212 |
| 3 7 | 1 1 | 129 | | -0.024212 |
| 6 2 | 1 1 | 57 | | -0.014830 |
| 7 3 | 1 1 | 72 | | 0.014830 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695123 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.008900
Printed all double excitations greater than 0.199802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6836 %
Double Excitation Contribution (+/-): 0.0796 % / 99.2368 %
||T1||/||T2|| : 0.0830
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 | | -0.023793 |
| 3 7 | 1 1 | 129 | | -0.023793 |
| 5 1 | 1 2 | 29 | | -0.068281 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.693388 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.016536
Printed all double excitations greater than 0.199315
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= 0.240008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144040 3.919535
2 0.240050 6.532079
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.112761799636615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.1175 % / 0.4744 %
||T1||/||T2|| : 12.9598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.983092 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003201 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009100 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009793 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008309 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009677 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003980 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005670 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005200 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008446 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008883 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011604 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007860 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004111 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005018 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005018 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007805 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010192 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011523 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004539 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007285 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003689 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008446 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010203 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004220 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004042 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003689 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005262 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003859 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003619 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004039 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005072 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003124 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003619 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004039 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005072 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003124 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003634 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006187 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003210 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004258 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003116 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003634 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006187 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003210 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004342 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003789 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003270 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004112 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003173 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004342 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003789 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003270 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004112 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003173 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003662 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003489 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003623 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004905 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003130 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004090 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004210 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005439 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003871 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003264 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003443 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004077 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005149 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008228 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003623 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004905 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003130 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004090 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004210 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005439 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003871 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003264 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003443 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005149 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008228 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004077 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007752 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004054 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004817 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009688 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003913 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003858 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012387 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004307 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003615 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004902 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007752 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004054 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004817 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009688 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003913 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003858 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012387 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004307 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003615 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.003077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1980 %
Double Excitation Contribution (+/-): 0.0814 % / 99.7206 %
||T1||/||T2|| : 0.0445
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 | | 0.024212 |
| 3 7 | 1 1 | 129 | | -0.024212 |
| 6 2 | 1 1 | 57 | | -0.014830 |
| 7 3 | 1 1 | 72 | | 0.014830 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695123 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.008900
Printed all double excitations greater than 0.199802
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144176 3.923229
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144176 3.923225
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.208635431958726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4093 %
Double Excitation Contribution (+/-): 0.1173 % / 0.4734 %
||T1||/||T2|| : 12.9732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.983091 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003201 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009084 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009777 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008302 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009670 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003976 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005668 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005199 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008438 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008867 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011595 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007851 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004110 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005008 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005008 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007796 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010178 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011516 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004537 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007283 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003690 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008438 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010177 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004211 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004037 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003690 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005255 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003856 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003605 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004029 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005061 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003122 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003605 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004029 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005061 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003122 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003632 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006184 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003210 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004259 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003113 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003632 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006184 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003210 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004340 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003788 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003268 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004115 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003174 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004340 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003788 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003268 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004115 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003174 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003665 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003491 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003613 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004903 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003127 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004093 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004206 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005443 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003868 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003264 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003442 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004076 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005143 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008220 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003613 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004903 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003127 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004093 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004206 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005443 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003868 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003264 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003442 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005143 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008220 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004076 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007730 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004051 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004811 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003854 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009658 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003912 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003849 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012326 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004282 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003605 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004896 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007730 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004051 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004811 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003854 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009658 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003912 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003849 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012326 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004282 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003605 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.003074
*******************************************************************************
--------------------------
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= 0.701904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1493762906 4.0647356360
2 0.5360643543 14.5870531061
3 0.6994677435 19.0334855102
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.203435014955545
@@ 6 2 -198.816746951277139
@@ 6 3 -198.653343562102521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2081 %
Double Excitation Contribution : 26.7919 %
||T1||/||T2|| : 1.6530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.848004 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.483427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.171123
Printed all double excitations greater than 0.103522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6567 %
Double Excitation Contribution : 78.3433 %
||T1||/||T2|| : 0.5258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.446833 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.838661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.093074
Printed all double excitations greater than 0.177023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1239 %
Double Excitation Contribution : 8.8761 %
||T1||/||T2|| : 3.2041
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 | | 0.939177 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.188944 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.070838 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059585
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= 0.699468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149394 4.065216
2 0.536141 14.589150
3 0.699460 19.033284
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.653350978708687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2154 %
Double Excitation Contribution : 26.7846 %
||T1||/||T2|| : 1.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.848047 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.483348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.171132
Printed all double excitations greater than 0.103508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6530 %
Double Excitation Contribution : 78.3470 %
||T1||/||T2|| : 0.5257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.446791 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.838684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.093066
Printed all double excitations greater than 0.177028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1239 %
Double Excitation Contribution : 8.8761 %
||T1||/||T2|| : 3.2041
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 | | 0.939177 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.188944 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.070838 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059585
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= 0.536141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150547 4.096591
2 0.541034 14.722297
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= 0.541034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150514 4.095687
2 0.540896 14.718537
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= 0.540896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150515 4.095712
2 0.540900 14.718646
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.811911018292278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7010 %
Double Excitation Contribution : 26.2990 %
||T1||/||T2|| : 1.6740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.850892 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.478474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.171699
Printed all double excitations greater than 0.102565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4308 %
Double Excitation Contribution : 78.5692 %
||T1||/||T2|| : 0.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.443873 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.839576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.092587
Printed all double excitations greater than 0.177279
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152969 4.162507
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152955 4.162128
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.199855910487287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6965 %
Double Excitation Contribution : 25.3035 %
||T1||/||T2|| : 1.7181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.856688 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.468310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.172854
Printed all double excitations greater than 0.100605
*******************************************************************************
--------------------------
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= 0.684573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399783241 3.8090039579
2 0.4511185728 12.2755608074
3 0.6826369624 18.5754966602
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.212832981486343
@@ 6 2 -198.901692732826660
@@ 6 3 -198.670174343160909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0301 %
Double Excitation Contribution (+/-): 0.1407 % / 5.8292 %
||T1||/||T2|| : 3.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.959050 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.222379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8564 %
Double Excitation Contribution (+/-): 2.1689 % / 56.9747 %
||T1||/||T2|| : 0.8311
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 | | -0.146256 |
| 5 2 | 1 1 | 31 | | 0.602926 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.718633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.127838
Printed all double excitations greater than 0.153810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0804 %
Double Excitation Contribution (+/-): 0.6843 % / 2.2353 %
||T1||/||T2|| : 5.7664
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 | | 0.957615 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.092461 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059655 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.046379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034174
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= 0.682637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139984 3.809149
2 0.451183 12.277305
3 0.682624 18.575151
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.670187031030792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0318 %
Double Excitation Contribution (+/-): 0.1407 % / 5.8275 %
||T1||/||T2|| : 3.9693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.959059 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.222340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.193940
Printed all double excitations greater than 0.048860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8539 %
Double Excitation Contribution (+/-): 2.1690 % / 56.9772 %
||T1||/||T2|| : 0.8311
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 | | -0.146258 |
| 5 2 | 1 1 | 31 | | 0.602905 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.718650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.127834
Printed all double excitations greater than 0.153813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0804 %
Double Excitation Contribution (+/-): 0.6843 % / 2.2353 %
||T1||/||T2|| : 5.7664
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 | | 0.957615 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.092461 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059655 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.046379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034174
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= 0.451183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141171 3.841466
2 0.458651 12.480520
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= 0.458651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141142 3.840678
2 0.458426 12.474399
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= 0.458426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141143 3.840694
2 0.458432 12.474577
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.894379016902292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2411 %
Double Excitation Contribution (+/-): 0.1407 % / 5.6182 %
||T1||/||T2|| : 4.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.960185 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.217806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4144 %
Double Excitation Contribution (+/-): 2.1742 % / 57.4114 %
||T1||/||T2|| : 0.8236
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 | | -0.150134 |
| 5 2 | 1 1 | 31 | | 0.597855 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.720972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.127145
Printed all double excitations greater than 0.154383
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142597 3.880268
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142597 3.880271
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.210213972543130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4802 %
Double Excitation Contribution (+/-): 0.1409 % / 5.3790 %
||T1||/||T2|| : 4.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.961463 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.212499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194402
Printed all double excitations greater than 0.046989
*******************************************************************************
--------------------------
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= 0.701904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1493762906 4.0647356360
2 0.5360643543 14.5870531061
3 0.6994677435 19.0334855102
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.203435014955517
@@ 7 2 -198.816746951277111
@@ 7 3 -198.653343562102521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2081 %
Double Excitation Contribution : 26.7919 %
||T1||/||T2|| : 1.6530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.848004 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.483427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.171123
Printed all double excitations greater than 0.103522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6567 %
Double Excitation Contribution : 78.3433 %
||T1||/||T2|| : 0.5258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.446833 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.838661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.093074
Printed all double excitations greater than 0.177023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1239 %
Double Excitation Contribution : 8.8761 %
||T1||/||T2|| : 3.2041
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 | | 0.939177 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.188944 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.070838 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059585
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= 0.699468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149394 4.065216
2 0.536141 14.589150
3 0.699460 19.033284
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.653350978708659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2154 %
Double Excitation Contribution : 26.7846 %
||T1||/||T2|| : 1.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.848047 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.483348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.171132
Printed all double excitations greater than 0.103508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6530 %
Double Excitation Contribution : 78.3470 %
||T1||/||T2|| : 0.5257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.446791 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.838684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.093066
Printed all double excitations greater than 0.177028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1239 %
Double Excitation Contribution : 8.8761 %
||T1||/||T2|| : 3.2041
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 | | 0.939177 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.188944 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.070838 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059585
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= 0.536141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150547 4.096591
2 0.541034 14.722297
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= 0.541034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150514 4.095687
2 0.540896 14.718537
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= 0.540896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150515 4.095712
2 0.540900 14.718646
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.811911018292278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7010 %
Double Excitation Contribution : 26.2990 %
||T1||/||T2|| : 1.6740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.850892 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.478474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.171699
Printed all double excitations greater than 0.102565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4308 %
Double Excitation Contribution : 78.5692 %
||T1||/||T2|| : 0.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.443873 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.839576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.092587
Printed all double excitations greater than 0.177279
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152969 4.162507
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152955 4.162128
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.199855910487287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6965 %
Double Excitation Contribution : 25.3035 %
||T1||/||T2|| : 1.7181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.856688 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.468310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.172854
Printed all double excitations greater than 0.100605
*******************************************************************************
--------------------------
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= 0.684573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399783241 3.8090039579
2 0.4511185728 12.2755608074
3 0.6826369624 18.5754966602
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.212832981486343
@@ 7 2 -198.901692732826632
@@ 7 3 -198.670174343160880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0301 %
Double Excitation Contribution (+/-): 0.1407 % / 5.8292 %
||T1||/||T2|| : 3.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.959050 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.222379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8564 %
Double Excitation Contribution (+/-): 2.1689 % / 56.9747 %
||T1||/||T2|| : 0.8311
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 | | -0.146256 |
| 5 3 | 1 1 | 39 | | 0.602926 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.718633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.127838
Printed all double excitations greater than 0.153810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0804 %
Double Excitation Contribution (+/-): 0.6843 % / 2.2353 %
||T1||/||T2|| : 5.7664
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 | | 0.957615 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.092461 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059655 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.046379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034174
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= 0.682637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139984 3.809149
2 0.451183 12.277305
3 0.682624 18.575151
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.670187031030792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0318 %
Double Excitation Contribution (+/-): 0.1407 % / 5.8275 %
||T1||/||T2|| : 3.9693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.959059 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.222340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.193940
Printed all double excitations greater than 0.048860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8539 %
Double Excitation Contribution (+/-): 2.1690 % / 56.9772 %
||T1||/||T2|| : 0.8311
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 | | -0.146258 |
| 5 3 | 1 1 | 39 | | 0.602905 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.718650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.127834
Printed all double excitations greater than 0.153813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0804 %
Double Excitation Contribution (+/-): 0.6843 % / 2.2353 %
||T1||/||T2|| : 5.7664
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 | | 0.957615 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.092461 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059655 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.046379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034174
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= 0.451183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141171 3.841466
2 0.458651 12.480520
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= 0.458651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141142 3.840678
2 0.458426 12.474399
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= 0.458426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141143 3.840694
2 0.458432 12.474577
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.894379016902292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2411 %
Double Excitation Contribution (+/-): 0.1407 % / 5.6182 %
||T1||/||T2|| : 4.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.960185 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.217806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4144 %
Double Excitation Contribution (+/-): 2.1742 % / 57.4114 %
||T1||/||T2|| : 0.8236
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 | | -0.150134 |
| 5 3 | 1 1 | 39 | | 0.597855 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.720972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.127145
Printed all double excitations greater than 0.154383
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142597 3.880268
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142597 3.880271
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.210213972543130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4802 %
Double Excitation Contribution (+/-): 0.1409 % / 5.3790 %
||T1||/||T2|| : 4.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.961463 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.212499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194402
Printed all double excitations greater than 0.046989
*******************************************************************************
--------------------------
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= 0.802831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2235516975 6.0831511313
2 0.5675704898 15.4443786649
3 0.7997997955 21.7636595259
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.129259608083316
@@ 8 2 -198.785240815753156
@@ 8 3 -198.553011510096411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0441 %
Double Excitation Contribution : 99.9559 %
||T1||/||T2|| : 0.0210
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 | | 0.011150 |
| 3 6 | 1 1 | 55 | | -0.011150 |
| 6 3 | 1 1 | 32 | | -0.007146 |
| 7 2 | 1 1 | 17 | | 0.007146 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696121 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004199
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1394 %
Double Excitation Contribution : 99.8606 %
||T1||/||T2|| : 0.0374
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 | | -0.021839 |
| 3 6 | 1 1 | 55 | | -0.021839 |
| 6 3 | 1 1 | 32 | | -0.011691 |
| 7 2 | 1 1 | 17 | | -0.011691 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.688864 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.007469
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6644 %
Double Excitation Contribution : 10.3356 %
||T1||/||T2|| : 2.9454
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 | | 0.663017 |
| 3 6 | 1 1 | 55 | | 0.663018 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.138620 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.138620 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.076443 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.076442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189383
Printed all double excitations greater than 0.064298
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= 0.799800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223639 6.085519
2 0.567820 15.451175
3 0.799802 21.763722
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.553009215130970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0441 %
Double Excitation Contribution : 99.9559 %
||T1||/||T2|| : 0.0210
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 | | 0.011150 |
| 3 6 | 1 1 | 55 | | -0.011150 |
| 6 3 | 1 1 | 32 | | -0.007146 |
| 7 2 | 1 1 | 17 | | 0.007146 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696121 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004199
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1399 %
Double Excitation Contribution : 99.8601 %
||T1||/||T2|| : 0.0374
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 | | -0.021880 |
| 3 6 | 1 1 | 55 | | -0.021880 |
| 6 3 | 1 1 | 32 | | -0.011701 |
| 7 2 | 1 1 | 17 | | -0.011701 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.688847 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.007480
Printed all double excitations greater than 0.199860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6678 %
Double Excitation Contribution : 10.3322 %
||T1||/||T2|| : 2.9459
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 | | 0.663031 |
| 3 6 | 1 1 | 55 | | 0.663032 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.138591 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.138590 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.076427 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.076427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189386
Printed all double excitations greater than 0.064287
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= 0.567820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229974 6.257909
2 0.585301 15.926837
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= 0.585301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229518 6.245506
2 0.584085 15.893772
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= 0.584085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229550 6.246371
2 0.584170 15.896084
Converged root to diff. -0.000085 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.768640944272278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0462 %
Double Excitation Contribution : 99.9538 %
||T1||/||T2|| : 0.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.011513 |
| 3 6 | 1 1 | 55 | | -0.011513 |
| 6 3 | 1 1 | 32 | | -0.007292 |
| 7 2 | 1 1 | 17 | | 0.007292 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696017 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.004299
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1723 %
Double Excitation Contribution : 99.8277 %
||T1||/||T2|| : 0.0415
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 | | -0.024722 |
| 3 6 | 1 1 | 55 | | -0.024722 |
| 6 3 | 1 1 | 32 | | -0.012706 |
| 7 2 | 1 1 | 17 | | -0.012706 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.687444 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.687444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.008301
Printed all double excitations greater than 0.199828
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238200 6.481747
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238003 6.476378
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238007 6.476501
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.114804273349904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0491 %
Double Excitation Contribution : 99.9509 %
||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 7 | 1 1 | 70 | | 0.011990 |
| 3 6 | 1 1 | 55 | | -0.011990 |
| 6 3 | 1 1 | 32 | | -0.007492 |
| 7 2 | 1 1 | 17 | | 0.007492 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.695892 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.695892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.004432
Printed all double excitations greater than 0.199951
*******************************************************************************
--------------------------
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= 0.785066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2262146184 6.1556128947
2 0.4790357439 13.0352256763
3 0.7839265442 21.3317263857
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.126596687196695
@@ 8 2 -198.873775561725154
@@ 8 3 -198.568884761412875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1791 %
Double Excitation Contribution (+/-): 0.0832 % / 99.7378 %
||T1||/||T2|| : 0.0424
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 | | -0.022634 |
| 3 6 | 1 1 | 55 | | -0.022634 |
| 6 3 | 1 1 | 32 | | 0.014189 |
| 7 2 | 1 1 | 17 | | 0.014189 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695377 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.008463
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3145 %
Double Excitation Contribution (+/-): 0.0993 % / 99.5862 %
||T1||/||T2|| : 0.0562
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 | | 0.030608 |
| 3 6 | 1 1 | 55 | | -0.030607 |
| 6 3 | 1 1 | 32 | | 0.018660 |
| 7 2 | 1 1 | 17 | | -0.018660 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.688628 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.688628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.011217
Printed all double excitations greater than 0.199685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5717 %
Double Excitation Contribution (+/-): 0.6234 % / 2.8049 %
||T1||/||T2|| : 5.3074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.681659 |
| 3 6 | 1 1 | 55 | | 0.681631 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.069124 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.069128 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043013 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.052117 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043015 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037031
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= 0.783927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226247 6.156490
2 0.479133 13.037883
3 0.783920 21.331546
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.568891383141505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1791 %
Double Excitation Contribution (+/-): 0.0832 % / 99.7378 %
||T1||/||T2|| : 0.0424
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 | | -0.022638 |
| 3 6 | 1 1 | 55 | | -0.022639 |
| 6 3 | 1 1 | 32 | | 0.014188 |
| 7 2 | 1 1 | 17 | | 0.014188 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695377 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.008464
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3147 %
Double Excitation Contribution (+/-): 0.0993 % / 99.5860 %
||T1||/||T2|| : 0.0562
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 | | 0.030621 |
| 3 6 | 1 1 | 55 | | -0.030621 |
| 6 3 | 1 1 | 32 | | 0.018658 |
| 7 2 | 1 1 | 17 | | -0.018658 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.688623 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.688623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.011219
Printed all double excitations greater than 0.199685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5717 %
Double Excitation Contribution (+/-): 0.6234 % / 2.8049 %
||T1||/||T2|| : 5.3074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.681659 |
| 3 6 | 1 1 | 55 | | 0.681631 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.069124 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.069128 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043013 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.052117 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043015 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037031
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= 0.479133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234350 6.376998
2 0.502350 13.669648
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= 0.502350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233768 6.361154
2 0.500758 13.626316
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= 0.500758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233808 6.362241
2 0.500868 13.629308
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= 0.500868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233805 6.362166
2 0.500860 13.629101
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.851951033858910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1897 %
Double Excitation Contribution (+/-): 0.0821 % / 99.7282 %
||T1||/||T2|| : 0.0436
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 | | -0.023540 |
| 3 6 | 1 1 | 55 | | -0.023540 |
| 6 3 | 1 1 | 32 | | 0.014542 |
| 7 2 | 1 1 | 17 | | 0.014542 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695228 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.008711
Printed all double excitations greater than 0.199810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3949 %
Double Excitation Contribution (+/-): 0.0991 % / 99.5060 %
||T1||/||T2|| : 0.0630
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 | | 0.035249 |
| 3 6 | 1 1 | 55 | | -0.035249 |
| 6 3 | 1 1 | 32 | | 0.020596 |
| 7 2 | 1 1 | 17 | | -0.020596 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.686691 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.686691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.012568
Printed all double excitations greater than 0.199605
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240190 6.535911
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240046 6.531974
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240049 6.532063
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.112762386767315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1982 %
Double Excitation Contribution (+/-): 0.0814 % / 99.7204 %
||T1||/||T2|| : 0.0446
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 | | -0.024228 |
| 3 6 | 1 1 | 55 | | -0.024228 |
| 6 3 | 1 1 | 32 | | 0.014832 |
| 7 2 | 1 1 | 17 | | 0.014832 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695121 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.008904
Printed all double excitations greater than 0.199802
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7321554971
Total MP2 energy: -199.3269315619
Total CC2 energy: -199.3394251907
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8462449 | 23.02749 | 185729.277 | 91.74 |
| ^1Ag | 2 | 0.8537268 | 23.23109 | 187371.376 | 91.16 |
| ^1Ag | 3 | 0.8714418 | 23.71314 | 191259.361 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8039995 | 21.87794 | 176457.483 | 97.95 |
| ^3Ag | 2 | 0.8325670 | 22.65530 | 182727.342 | 97.04 |
| ^3Ag | 3 | 0.8363171 | 22.75735 | 183550.383 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1112002 | 3.02591 | 24405.617 | 93.92 |
| ^1B3u | 2 | 0.7396428 | 20.12670 | 162332.827 | 89.09 |
| ^1B3u | 3 | 0.7536335 | 20.50741 | 165403.430 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0721222 | 1.96254 | 15828.987 | 98.41 |
| ^3B3u | 2 | 0.7259423 | 19.75389 | 159325.917 | 98.02 |
| ^3B3u | 3 | 0.7371765 | 20.05959 | 161791.545 | 95.14 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1112002 | 3.02591 | 24405.617 | 93.92 |
| ^1B2u | 2 | 0.7396428 | 20.12670 | 162332.827 | 89.09 |
| ^1B2u | 3 | 0.7536335 | 20.50741 | 165403.430 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0721222 | 1.96254 | 15828.987 | 98.41 |
| ^3B2u | 2 | 0.7259423 | 19.75389 | 159325.917 | 98.02 |
| ^3B2u | 3 | 0.7371765 | 20.05959 | 161791.545 | 95.14 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8462455 | 23.02751 | 185729.423 | 91.17 |
| ^1B1g | 2 | 0.8475643 | 23.06340 | 186018.864 | 91.50 |
| ^1B1g | 3 | 0.8972922 | 24.41656 | 196932.880 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8325690 | 22.65535 | 182727.767 | 97.04 |
| ^3B1g | 2 | 0.8474058 | 23.05908 | 185984.071 | 96.26 |
| ^3B1g | 3 | 0.8871456 | 24.14046 | 194705.959 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4823404 | 13.12515 | 105861.485 | 96.51 |
| ^1B1u | 2 | 0.7744766 | 21.07458 | 169977.957 | 92.83 |
| ^1B1u | 3 | 0.8253191 | 22.45807 | 181136.594 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1520117 | 4.13645 | 33362.721 | 99.52 |
| ^3B1u | 2 | 0.7420724 | 20.19282 | 162866.061 | 97.62 |
| ^3B1u | 3 | 0.7623603 | 20.74488 | 167318.749 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1900978 | 5.17283 | 41721.655 | 92.41 |
| ^1B2g | 2 | 0.6716376 | 18.27619 | 147407.410 | 92.52 |
| ^1B2g | 3 | 0.8164994 | 22.21808 | 179200.909 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1611679 | 4.38560 | 35372.256 | 98.19 |
| ^3B2g | 2 | 0.6595561 | 17.94744 | 144755.840 | 97.13 |
| ^3B2g | 3 | 0.8078954 | 21.98395 | 177312.550 | 96.22 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1900978 | 5.17283 | 41721.655 | 92.41 |
| ^1B3g | 2 | 0.6716376 | 18.27619 | 147407.410 | 92.52 |
| ^1B3g | 3 | 0.8164994 | 22.21808 | 179200.909 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1611679 | 4.38560 | 35372.256 | 98.19 |
| ^3B3g | 2 | 0.6595561 | 17.94744 | 144755.840 | 97.13 |
| ^3B3g | 3 | 0.8078954 | 21.98395 | 177312.550 | 96.22 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7744766 | 21.07458 | 169977.973 | 92.83 |
| ^1Au | 2 | 0.7758950 | 21.11318 | 170289.275 | 92.99 |
| ^1Au | 3 | 0.9678448 | 26.33640 | 212417.384 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7623610 | 20.74490 | 167318.909 | 97.25 |
| ^3Au | 2 | 0.7760121 | 21.11636 | 170314.971 | 96.98 |
| ^3Au | 3 | 0.9587692 | 26.08944 | 210425.524 | 96.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4931803312
2 ^1Ag -198.4856983765
3 ^1Ag -198.4679834122
1 ^3Ag -198.5354257322
2 ^3Ag -198.5068581549
3 ^3Ag -198.5031081013
1 ^1B3u -199.2282250147
2 ^1B3u -198.5997823998
3 ^1B3u -198.5857917046
1 ^3B3u -199.2673030174
2 ^3B3u -198.6134828897
3 ^3B3u -198.6022486619
1 ^1B2u -199.2282250147
2 ^1B2u -198.5997823998
3 ^1B2u -198.5857917046
1 ^3B2u -199.2673030174
2 ^3B2u -198.6134828897
3 ^3B2u -198.6022486619
1 ^1B1g -198.4931796635
2 ^1B1g -198.4918608736
3 ^1B1g -198.4421329608
1 ^3B1g -198.5068562188
2 ^3B1g -198.4920194039
3 ^3B1g -198.4522795581
1 ^1B1u -198.8570847695
2 ^1B1u -198.5649486279
3 ^1B1u -198.5141061362
1 ^3B1u -199.1874134470
2 ^3B1u -198.5973528068
3 ^3B1u -198.5770648705
1 ^1B2g -199.1493273417
2 ^1B2g -198.6677876057
3 ^1B2g -198.5229257624
1 ^3B2g -199.1782573313
2 ^3B2g -198.6798690456
3 ^3B2g -198.5315297605
1 ^1B3g -199.1493273417
2 ^1B3g -198.6677876057
3 ^1B3g -198.5229257624
1 ^3B3g -199.1782573313
2 ^3B3g -198.6798690456
3 ^3B3g -198.5315297605
1 ^1Au -198.5649485515
2 ^1Au -198.5635301582
3 ^1Au -198.3715803683
1 ^3Au -198.5770641420
2 ^3Au -198.5634130769
3 ^3Au -198.3806559487
Total SCF energy: -198.7321554971
Total RSTAR energy: -199.3394251907
Total CCSD energy: -199.3254702938
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3606816 | 9.81465 | 79160.464 | 0.15 |
| ^1Ag | 2 | 0.3645964 | 9.92117 | 80019.662 | 0.22 |
| ^1Ag | 3 | 0.7337189 | 19.96551 | 161032.676 | 26.70 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8084283 | 21.99845 | 177429.498 | 98.21 |
| ^3Ag | 2 | 0.8266190 | 22.49345 | 181421.900 | 98.05 |
| ^3Ag | 3 | 0.8482775 | 23.08280 | 186175.384 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1038747 | 2.82658 | 22797.871 | 90.13 |
| ^1B3u | 2 | 0.7384784 | 20.09502 | 162077.272 | 12.40 |
| ^1B3u | 3 | 0.7662952 | 20.85195 | 168182.361 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0677800 | 1.84439 | 14875.986 | 97.91 |
| ^3B3u | 2 | 0.6755749 | 18.38333 | 148271.561 | 20.87 |
| ^3B3u | 3 | 0.7350335 | 20.00128 | 161321.210 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1038747 | 2.82658 | 22797.871 | 90.13 |
| ^1B2u | 2 | 0.7384784 | 20.09502 | 162077.272 | 12.40 |
| ^1B2u | 3 | 0.7662952 | 20.85195 | 168182.361 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0677800 | 1.84439 | 14875.986 | 97.91 |
| ^3B2u | 2 | 0.6755749 | 18.38333 | 148271.561 | 20.87 |
| ^3B2u | 3 | 0.7350335 | 20.00128 | 161321.210 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3606823 | 9.81467 | 79160.623 | 0.08 |
| ^1B1g | 2 | 0.8487402 | 23.09540 | 186276.939 | 20.26 |
| ^1B1g | 3 | 0.8721039 | 23.73116 | 191404.686 | 93.80 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3543660 | 9.64279 | 77774.349 | 0.29 |
| ^3B1g | 2 | 0.7714111 | 20.99116 | 169305.157 | 6.48 |
| ^3B1g | 3 | 0.8482790 | 23.08285 | 186175.725 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4800960 | 13.06408 | 105368.901 | 94.16 |
| ^1B1u | 2 | 0.7996453 | 21.75945 | 175501.852 | 91.99 |
| ^1B1u | 3 | 0.8349963 | 22.72140 | 183260.495 | 8.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1332654 | 3.62634 | 29248.382 | 99.48 |
| ^3B1u | 2 | 0.3775069 | 10.27248 | 82853.180 | 0.39 |
| ^3B1u | 3 | 0.3789395 | 10.31147 | 83167.603 | 0.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1698046 | 4.62062 | 37267.810 | 84.45 |
| ^1B2g | 2 | 0.6721379 | 18.28980 | 147517.214 | 15.66 |
| ^1B2g | 3 | 0.7019041 | 19.09978 | 154050.133 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1513312 | 4.11793 | 33213.355 | 96.93 |
| ^3B2g | 2 | 0.5968835 | 16.24203 | 131000.777 | 30.86 |
| ^3B2g | 3 | 0.6845725 | 18.62817 | 150246.306 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1698046 | 4.62062 | 37267.810 | 84.45 |
| ^1B3g | 2 | 0.6721379 | 18.28980 | 147517.214 | 15.66 |
| ^1B3g | 3 | 0.7019041 | 19.09978 | 154050.133 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1513312 | 4.11793 | 33213.355 | 96.93 |
| ^3B3g | 2 | 0.5968835 | 16.24203 | 131000.777 | 30.86 |
| ^3B3g | 3 | 0.6845725 | 18.62817 | 150246.306 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3755440 | 10.21907 | 82422.389 | 0.10 |
| ^1Au | 2 | 0.7996459 | 21.75947 | 175501.994 | 91.99 |
| ^1Au | 3 | 0.8028308 | 21.84614 | 176201.002 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3775071 | 10.27249 | 82853.234 | 0.39 |
| ^3Au | 2 | 0.7480812 | 20.35632 | 164184.838 | 13.78 |
| ^3Au | 3 | 0.7850656 | 21.36272 | 172301.988 | 98.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9647886794
2 ^1Ag -198.9608738828
3 ^1Ag -198.5917514268
1 ^3Ag -198.5170420113
2 ^3Ag -198.4988512857
3 ^3Ag -198.4771928214
1 ^1B3u -199.2215955511
2 ^1B3u -198.5869919002
3 ^1B3u -198.5591750649
1 ^3B3u -199.2576903152
2 ^3B3u -198.6498953463
3 ^3B3u -198.5904367687
1 ^1B2u -199.2215955511
2 ^1B2u -198.5869919002
3 ^1B2u -198.5591750649
1 ^3B2u -199.2576903152
2 ^3B2u -198.6498953463
3 ^3B2u -198.5904367687
1 ^1B1g -198.9647879542
2 ^1B1g -198.4767301018
3 ^1B1g -198.4533663665
1 ^3B1g -198.9711042830
2 ^3B1g -198.5540592322
3 ^3B1g -198.4771912675
1 ^1B1u -198.8453742506
2 ^1B1u -198.5258250118
3 ^1B1u -198.4904740306
1 ^3B1u -199.1922048603
2 ^3B1u -198.9479634246
3 ^3B1u -198.9465308083
1 ^1B2g -199.1556656557
2 ^1B2g -198.6533324063
3 ^1B2g -198.6235662337
1 ^3B2g -199.1741391114
2 ^3B2g -198.7285868319
3 ^3B2g -198.6408977460
1 ^1B3g -199.1556656557
2 ^1B3g -198.6533324063
3 ^1B3g -198.6235662337
1 ^3B3g -199.1741391114
2 ^3B3g -198.7285868319
3 ^3B3g -198.6408977460
1 ^1Au -198.9499262546
2 ^1Au -198.5258243642
3 ^1Au -198.5226394502
1 ^3Au -198.9479631775
2 ^3Au -198.5773891236
3 ^3Au -198.5404046667
Total SCF energy: -198.7321554971
Total RSTAR energy: -199.3254702938
Total CC3 energy: -199.3528113056
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2191171 | 5.96248 | 48090.638 | 0.08 |
| ^1Ag | 2 | 0.2256167 | 6.13934 | 49517.135 | 0.13 |
| ^1Ag | 3 | 0.5999747 | 16.32614 | 131679.214 | 11.65 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8048078 | 21.89993 | 176634.895 | 94.85 |
| ^3Ag | 2 | 0.8172736 | 22.23914 | 179370.811 | 77.89 |
| ^3Ag | 3 | 0.8278181 | 22.52608 | 181685.074 | 83.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0986613 | 2.68471 | 21653.652 | 85.62 |
| ^1B3u | 2 | 0.5974099 | 16.25635 | 131116.311 | 11.03 |
| ^1B3u | 3 | 0.7636600 | 20.78025 | 167604.006 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0672676 | 1.83044 | 14763.528 | 97.03 |
| ^3B3u | 2 | 0.5311516 | 14.45337 | 116574.305 | 21.72 |
| ^3B3u | 3 | 0.7308652 | 19.88785 | 160406.368 | 96.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0986613 | 2.68471 | 21653.652 | 85.62 |
| ^1B2u | 2 | 0.5974099 | 16.25635 | 131116.311 | 11.03 |
| ^1B2u | 3 | 0.7636600 | 20.78025 | 167604.006 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0672676 | 1.83044 | 14763.528 | 97.03 |
| ^3B2u | 2 | 0.5311516 | 14.45337 | 116574.305 | 21.72 |
| ^3B2u | 3 | 0.7308652 | 19.88785 | 160406.368 | 96.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2191177 | 5.96250 | 48090.776 | 0.04 |
| ^1B1g | 2 | 0.6070800 | 16.51949 | 133238.655 | 0.16 |
| ^1B1g | 3 | 0.8669034 | 23.58964 | 190263.309 | 86.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2095740 | 5.70280 | 45996.172 | 0.16 |
| ^3B1g | 2 | 0.5310351 | 14.45020 | 116548.730 | 0.43 |
| ^3B1g | 3 | 0.8201084 | 22.31628 | 179992.977 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4624102 | 12.58282 | 101487.301 | 90.95 |
| ^1B1u | 2 | 0.5841664 | 15.89598 | 128209.698 | 0.17 |
| ^1B1u | 3 | 0.6506236 | 17.70437 | 142795.381 | 6.13 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1441759 | 3.92323 | 31642.946 | 99.41 |
| ^3B1u | 2 | 0.2400495 | 6.53208 | 52684.776 | 0.20 |
| ^3B1u | 3 | 0.2417489 | 6.57832 | 53057.754 | 0.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1529554 | 4.16213 | 33569.829 | 74.70 |
| ^1B2g | 2 | 0.5409003 | 14.71865 | 118713.890 | 21.43 |
| ^1B2g | 3 | 0.6994603 | 19.03328 | 153513.796 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1425973 | 3.88027 | 31296.497 | 94.48 |
| ^3B2g | 2 | 0.4584323 | 12.47458 | 100614.257 | 40.41 |
| ^3B2g | 3 | 0.6826243 | 18.57515 | 149818.710 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1529554 | 4.16213 | 33569.829 | 74.70 |
| ^1B3g | 2 | 0.5409003 | 14.71865 | 118713.890 | 21.43 |
| ^1B3g | 3 | 0.6994603 | 19.03328 | 153513.796 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1425973 | 3.88027 | 31296.497 | 94.48 |
| ^3B3g | 2 | 0.4584323 | 12.47458 | 100614.257 | 40.41 |
| ^3B3g | 3 | 0.6826243 | 18.57515 | 149818.710 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2380070 | 6.47650 | 52236.505 | 0.05 |
| ^1Au | 2 | 0.5841704 | 15.89608 | 128210.574 | 0.17 |
| ^1Au | 3 | 0.7998021 | 21.76372 | 175536.267 | 89.67 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2400489 | 6.53206 | 52684.647 | 0.20 |
| ^3Au | 2 | 0.5008603 | 13.62910 | 109926.122 | 0.39 |
| ^3Au | 3 | 0.7839199 | 21.33155 | 172050.534 | 96.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1336942349
2 ^1Ag -199.1271946369
3 ^1Ag -198.7528366538
1 ^3Ag -198.5480035012
2 ^3Ag -198.5355377469
3 ^3Ag -198.5249931924
1 ^1B3u -199.2541500068
2 ^1B3u -198.7554014303
3 ^1B3u -198.5891512580
1 ^3B3u -199.2855437204
2 ^3B3u -198.8216596867
3 ^3B3u -198.6219461117
1 ^1B2u -199.2541500068
2 ^1B2u -198.7554014303
3 ^1B2u -198.5891512580
1 ^3B2u -199.2855437204
2 ^3B2u -198.8216596867
3 ^3B2u -198.6219461117
1 ^1B1g -199.1336936064
2 ^1B1g -198.7457313201
3 ^1B1g -198.4859078740
1 ^3B1g -199.1432373258
2 ^3B1g -198.8217762135
3 ^3B1g -198.5327029498
1 ^1B1u -198.8904011356
2 ^1B1u -198.7686449317
3 ^1B1u -198.7021876694
1 ^3B1u -199.2086354320
2 ^3B1u -199.1127617996
3 ^3B1u -199.1110623864
1 ^1B2g -199.1998559105
2 ^1B2g -198.8119110183
3 ^1B2g -198.6533509787
1 ^3B2g -199.2102139725
2 ^3B2g -198.8943790169
3 ^3B2g -198.6701870310
1 ^1B3g -199.1998559105
2 ^1B3g -198.8119110183
3 ^1B3g -198.6533509787
1 ^3B3g -199.2102139725
2 ^3B3g -198.8943790169
3 ^3B3g -198.6701870310
1 ^1Au -199.1148042733
2 ^1Au -198.7686409443
3 ^1Au -198.5530092151
1 ^3Au -199.1127623868
2 ^3Au -198.8519510339
3 ^3Au -198.5688913831
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 114208.556 29203.107
Date and time (Linux) : Thu Jan 23 04:16:56 2020
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 hours 43 minutes 32 seconds
Total wall time used in DALTON: 8 hours 6 minutes 44 seconds
Date and time (Linux) : Thu Jan 23 04:16:56 2020
Host name : nazare065.cluster
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