loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/F2/QZ/f2_f2-35.out

16358 lines
669 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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) : Thu Jan 23 17:45:20 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
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
.MAX IT
100
*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 3.500
*******************************************************************
*********** 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 1.75000000 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 1.7500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
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: 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 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 32.585580 0.000000 1.000000 0.000000
IC 32.585580 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 15509.28 MHz ( 0.517334 cm-1)
@ Nuclear repulsion energy : 23.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.58 seconds
Total CPU time used in HERMIT: 2.78 seconds
Total wall time used in HERMIT: 0.71 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.383723 -1.642927 -0.793667
Huckel EHT eigenvalues for symmetry : 2
-0.761246
Huckel EHT eigenvalues for symmetry : 3
-0.761246
Huckel EHT eigenvalues for symmetry : 5
-26.382471 -1.526705 -0.640908
Huckel EHT eigenvalues for symmetry : 6
-0.698754
Huckel EHT eigenvalues for symmetry : 7
-0.698754
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 17:45:20 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -198.608538527 1.56D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002079
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.659350686 2.41D-01 -5.08D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002508
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.662019170 4.85D-02 -2.67D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002502
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.662234105 1.36D-02 -2.15D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002364
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.662245875 2.10D-03 -1.18D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002397
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.662246140 6.89D-04 -2.64D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002376
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.662246158 1.05D-04 -1.79D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002383
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.662246158 1.11D-05 -5.05D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002383
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.662246158 1.33D-06 -1.15D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002383
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -198.662246158 3.07D-07 5.40D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -198.662246158027 3.07D-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 -26.45159580 -1.64853867 -0.62035527 0.44644050 0.68313333
1.48909042 1.51863784 1.99180376 2.13288422 4.23935329
4.38632401 5.06072617 5.19632786 5.20342541 5.68530586
11.01359008 11.82029292 11.84841400 11.91649147 14.26462723
14.88066539 14.92433504 15.06585835
2 B3u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650
4.48719316 5.13157114 5.17559825 11.82437771 11.87872442
14.30115994 14.79596011 14.97875553 15.14918196 31.17985165
33.84531241
3 B2u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650
4.48719316 5.13157114 5.17559825 11.82437771 11.87872442
14.30115994 14.79596011 14.97875553 15.14918196 31.17985165
33.84531241
4 B1g 1.51863784 4.38632401 5.20342541 11.84841400 11.91649147
14.88066539 15.06585835 31.21613367
5 B1u -26.45148830 -1.57067219 -0.12233149 0.51140046 0.85258659
1.63056638 2.01107865 2.26677693 2.80884241 4.54544696
4.81853061 5.09596668 5.28682666 5.48538046 6.65028681
11.29988229 11.85729326 11.91652672 11.98572679 14.27325024
14.90113170 14.91467865
6 B2g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115
4.69403480 5.21114675 5.61169388 11.87319308 11.87960342
14.30284930 14.88250653 15.15649720 15.38891200 31.42860192
33.99740887
7 B3g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115
4.69403480 5.21114675 5.61169388 11.87319308 11.87960342
14.30284930 14.88250653 15.15649720 15.38891200 31.42860192
33.99740887
8 Au 1.63056638 4.54544696 5.28682666 11.85729326 11.91652672
14.90113170 15.15467515 31.30466967
E(LUMO) : -0.12233149 au (symmetry 5)
- E(HOMO) : -0.62035527 au (symmetry 1)
------------------------------------------
gap : 0.49802378 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.689 0.355
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.662246158027
@ Nuclear repulsion: 23.142857142857
@ Electronic energy: -221.805103300884
@ Final gradient norm: 0.000000306645
Date and time (Linux) : Thu Jan 23 17:45:21 2020
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 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 -0.0045 0.0008 0.0876 -0.0192 0.0580 0.0000
2 F :s 0.0038 0.6787 0.0854 0.0461 -0.0129 0.4428 0.0000
3 F :s -0.0001 0.0074 0.0018 -0.8622 0.1825 -0.5016 -0.0000
4 F :s -0.0013 -0.0033 0.0079 0.0460 -0.0190 0.5359 0.0000
5 F :s -0.0017 -0.0128 0.0138 3.1403 -0.4217 0.7884 0.0000
6 F :pz -0.0027 -0.0226 0.6212 -0.0335 -0.3260 -0.3341 0.0000
7 F :pz 0.0014 0.0036 -0.0127 0.1009 0.5981 -0.1490 -0.0000
8 F :pz 0.0017 -0.0136 0.0345 -0.4620 -2.8513 0.5640 0.0000
9 F :pz 0.0006 0.0023 0.0312 0.2801 1.2462 0.1315 -0.0000
10 F :dxx -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 -0.0034
11 F :dyy -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 0.0034
12 F :dzz -0.0001 0.0009 -0.0006 -0.0324 0.0096 -0.0232 -0.0000
13 F :dxx 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 -0.0295
14 F :dyy 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 0.0295
15 F :dzz -0.0008 0.0014 -0.0019 -0.0585 0.0100 -0.0598 0.0000
16 F :dxx 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 -0.3683
17 F :dyy 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 0.3683
18 F :dzz 0.0001 0.0049 -0.0135 -0.5806 0.1754 -0.6098 -0.0000
19 F :fxxz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 -0.0008
20 F :fyyz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 0.0008
21 F :fzzz -0.0001 -0.0001 0.0008 0.0026 0.0126 -0.0005 0.0000
22 F :fxxz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 0.0057
23 F :fyyz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 -0.0057
24 F :fzzz -0.0001 0.0006 -0.0001 0.0491 0.2921 -0.0603 -0.0000
25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 0.0080
26 F :g500 -0.0003 0.0008 0.0001 -0.0209 0.0044 -0.0163 0.0000
27 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 0.0073
28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 -0.0080
29 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 -0.0073
30 F :g500 0.0000 0.0001 -0.0001 -0.0105 0.0024 -0.0020 -0.0000
Orbital 8 9 10 11 12 13
1 F :s -0.2289 -0.0032 0.0999 0.0000 0.3931 -0.1123
2 F :s -1.3226 -0.0236 0.3540 0.0000 0.8546 -0.3006
3 F :s 2.2149 0.0160 -0.8774 -0.0000 -5.2897 1.3917
4 F :s -2.3439 0.0781 1.1967 0.0000 8.5290 -2.1666
5 F :s -3.4945 -0.0279 0.7167 0.0000 2.7826 -0.7538
6 F :pz -0.0903 0.7033 -0.0960 0.0000 -0.2318 -0.3785
7 F :pz -0.1171 1.6348 -0.3569 -0.0000 0.4444 1.1105
8 F :pz 0.4127 -7.1244 2.3958 -0.0000 -2.2681 -6.1947
9 F :pz 0.0383 0.8722 -0.3017 -0.0000 0.2434 0.6906
10 F :dxx 0.0748 0.0004 -0.0338 -0.0032 -0.1612 0.0157
11 F :dyy 0.0748 0.0004 -0.0338 0.0032 -0.1612 0.0157
12 F :dzz 0.0755 0.0042 -0.0428 -0.0000 -0.1747 0.1090
13 F :dxx 0.1697 0.0136 -0.0749 -0.0049 -0.3931 0.1073
14 F :dyy 0.1697 0.0136 -0.0749 0.0049 -0.3931 0.1073
15 F :dzz 0.1324 -0.0313 -0.0171 -0.0000 -0.3922 0.0816
16 F :dxx 1.3149 0.1258 -0.2992 0.0015 -1.4052 0.5012
17 F :dyy 1.3149 0.1258 -0.2992 -0.0015 -1.4052 0.5012
18 F :dzz 1.0680 -0.1630 -0.3218 -0.0000 -1.3450 0.1635
19 F :fxxz -0.0009 0.0331 -0.0530 0.0344 0.0222 0.0648
20 F :fyyz -0.0009 0.0331 -0.0530 -0.0344 0.0222 0.0648
21 F :fzzz -0.0018 0.0315 -0.0066 0.0000 0.0226 0.0619
22 F :fxxz -0.0507 0.7576 -0.0158 -0.3666 0.3360 0.9049
23 F :fyyz -0.0507 0.7576 -0.0158 0.3666 0.3360 0.9049
24 F :fzzz -0.0501 0.7618 -0.4860 0.0000 0.3442 0.8862
25 F :g500 0.0240 -0.0025 -0.0119 -0.0024 -0.0566 -0.0028
26 F :g500 0.0481 -0.0050 -0.0238 -0.0000 -0.1131 -0.0056
27 F :g500 0.0554 0.0062 -0.0293 -0.0014 -0.1224 0.0562
28 F :g500 0.0240 -0.0025 -0.0119 0.0024 -0.0566 -0.0028
29 F :g500 0.0554 0.0062 -0.0293 0.0014 -0.1224 0.0562
30 F :g500 0.0300 0.0062 -0.0121 0.0000 -0.0641 0.0552
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834
2 F :px -0.0039 0.4860 0.1866 -1.6379 -0.0686 -0.0000 -1.2625
3 F :px -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128
4 F :px -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784
5 F :dxz -0.0005 -0.0005 0.0051 0.0014 -0.0180 -0.0000 -0.0417
6 F :dxz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052
7 F :dxz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362
8 F :fxxx 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718
9 F :fxyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718
10 F :fxzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675
11 F :fxxx -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094
12 F :fxyy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094
13 F :fxzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463
14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267
15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267
16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279
Orbital 8 9 10 11
1 F :px -0.1813 -0.0971 0.0000 5.3354
2 F :px 0.3370 0.1110 -0.0000 -2.5344
3 F :px -1.7582 -0.1351 -0.0000 -5.8713
4 F :px 0.2112 0.0478 -0.0000 -1.0791
5 F :dxz -0.1423 0.0008 0.0000 -0.0017
6 F :dxz -0.0361 -0.0464 -0.0000 -0.0586
7 F :dxz 0.4308 0.0154 -0.0000 -0.0083
8 F :fxxx 0.0193 -0.0002 0.0004 0.0437
9 F :fxyy 0.0193 -0.0002 -0.0011 0.0437
10 F :fxzz 0.0127 -0.0082 0.0000 0.0511
11 F :fxxx 0.2463 0.0215 -0.0004 0.5703
12 F :fxyy 0.2463 0.0215 0.0011 0.5703
13 F :fxzz 0.3421 0.0157 0.0000 0.5755
14 F :g500 -0.0916 0.1685 -0.1443 0.0109
15 F :g500 -0.0916 0.1685 0.4330 0.0109
16 F :g500 -0.0921 -0.2132 -0.0000 0.0039
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834
2 F :py -0.0039 0.4860 0.1866 -1.6379 -0.0686 0.0000 -1.2625
3 F :py -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128
4 F :py -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784
5 F :dyz -0.0005 -0.0005 0.0051 0.0014 -0.0180 0.0000 -0.0417
6 F :dyz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052
7 F :dyz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362
8 F :fxxy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718
9 F :fyyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718
10 F :fyzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675
11 F :fxxy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094
12 F :fyyy -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094
13 F :fyzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463
14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267
15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267
16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279
Orbital 8 9 10 11
1 F :py -0.1813 -0.0971 0.0000 5.3354
2 F :py 0.3370 0.1110 -0.0000 -2.5344
3 F :py -1.7582 -0.1351 -0.0000 -5.8713
4 F :py 0.2112 0.0478 -0.0000 -1.0791
5 F :dyz -0.1423 0.0008 0.0000 -0.0017
6 F :dyz -0.0361 -0.0464 -0.0000 -0.0586
7 F :dyz 0.4308 0.0154 -0.0000 -0.0083
8 F :fxxy 0.0193 -0.0002 -0.0011 0.0437
9 F :fyyy 0.0193 -0.0002 0.0004 0.0437
10 F :fyzz 0.0127 -0.0082 0.0000 0.0511
11 F :fxxy 0.2463 0.0215 0.0011 0.5703
12 F :fyyy 0.2463 0.0215 -0.0004 0.5703
13 F :fyzz 0.3421 0.0157 0.0000 0.5755
14 F :g500 -0.0916 0.1685 0.4330 0.0109
15 F :g500 -0.0916 0.1685 -0.1443 0.0109
16 F :g500 -0.0921 -0.2132 0.0000 0.0039
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0067 -0.0063 -0.1491 0.0025 -0.0000 -0.1817 0.0194
2 F :dxy 0.0591 -0.0099 -0.0398 -0.0020 0.0000 4.0108 -0.2663
3 F :dxy 0.7366 0.0029 0.4886 -0.0049 0.0000 0.1123 -0.0160
4 F :fxyz 0.0017 0.0688 -0.0020 0.0014 -0.0000 0.0462 0.8129
5 F :fxyz -0.0114 -0.7333 0.0496 0.0038 0.0000 -0.0162 -0.3463
6 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 -0.2041 -0.5077 0.0342
7 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 0.2041 -0.5077 0.0342
8 F :g500 -0.0145 -0.0028 -0.0979 0.4631 0.0000 -0.5096 0.0326
Orbital 8
1 F :dxy -3.7869
2 F :dxy 15.3360
3 F :dxy -0.4399
6 F :g500 -1.6361
7 F :g500 -1.6361
8 F :g500 -1.6347
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0044 0.0018 0.0571 0.0725 -0.0000 -0.1550
2 F :s 0.0037 0.7030 -0.1002 0.0292 0.0993 -0.0000 -0.9276
3 F :s -0.0001 0.0106 -0.0185 -0.5570 -0.8829 -0.0000 1.4804
4 F :s -0.0014 -0.0041 0.0112 0.0843 -0.5948 0.0000 -1.8155
5 F :s -0.0016 -0.0088 -0.0268 1.8040 5.2818 0.0000 -1.7640
6 F :pz -0.0026 0.0418 0.6951 -0.2961 0.1787 0.0000 -0.4421
7 F :pz 0.0014 -0.0008 0.0237 0.3962 -0.5004 -0.0000 -1.0727
8 F :pz 0.0015 -0.0032 -0.1127 -1.8351 2.1471 -0.0000 4.5796
9 F :pz 0.0006 -0.0037 0.1763 1.0859 -2.0760 0.0000 -0.7787
10 F :dxx -0.0006 0.0021 -0.0011 -0.0210 -0.0267 -0.0033 0.0495
11 F :dyy -0.0006 0.0021 -0.0011 -0.0210 -0.0267 0.0033 0.0495
12 F :dzz -0.0001 0.0007 -0.0005 -0.0211 -0.0285 -0.0000 0.0519
13 F :dxx 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 -0.0334 0.0967
14 F :dyy 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 0.0334 0.0967
15 F :dzz -0.0009 0.0009 -0.0014 -0.0378 -0.0734 -0.0000 0.1223
16 F :dxx 0.0001 0.0041 -0.0096 -0.3464 -0.7234 -0.3762 0.6858
17 F :dyy 0.0001 0.0041 -0.0096 -0.3464 -0.7234 0.3762 0.6858
18 F :dzz 0.0001 0.0010 -0.0029 -0.3769 -0.7013 -0.0000 0.9888
19 F :fxxz -0.0000 0.0000 0.0007 0.0087 -0.0071 0.0009 -0.0187
20 F :fyyz -0.0000 0.0000 0.0007 0.0087 -0.0071 -0.0009 -0.0187
21 F :fzzz -0.0000 0.0001 0.0014 0.0085 -0.0071 -0.0000 -0.0210
22 F :fxxz -0.0001 0.0001 0.0133 0.1902 -0.2165 -0.0049 -0.5011
23 F :fyyz -0.0001 0.0001 0.0133 0.1902 -0.2165 0.0049 -0.5011
24 F :fzzz -0.0001 0.0005 0.0138 0.1894 -0.2177 -0.0000 -0.4895
25 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 0.0077 0.0194
26 F :g500 -0.0003 0.0009 -0.0006 -0.0142 -0.0188 -0.0000 0.0388
27 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 0.0076 0.0335
28 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 -0.0077 0.0194
29 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 -0.0076 0.0335
30 F :g500 0.0000 0.0001 -0.0000 -0.0064 -0.0098 -0.0000 0.0138
Orbital 8 9 10 11 12
1 F :s -0.1666 -0.0601 0.0000 0.0935 -0.2978
2 F :s -0.9465 -0.4175 0.0000 0.0848 -0.6408
3 F :s 1.9135 0.8041 -0.0000 -1.6612 4.0852
4 F :s -0.9028 -1.1898 0.0000 2.8328 -6.5079
5 F :s -6.1676 -0.7803 0.0000 0.7083 -2.3771
6 F :pz 0.1352 0.4358 0.0000 0.4342 0.4300
7 F :pz 0.7415 1.6591 -0.0000 -0.6137 -0.9174
8 F :pz -2.9512 -6.5191 0.0000 2.8523 4.8528
9 F :pz 1.6726 0.3281 -0.0000 -0.2472 -0.4482
10 F :dxx 0.0577 0.0212 -0.0052 -0.0689 0.1318
11 F :dyy 0.0577 0.0212 0.0052 -0.0689 0.1318
12 F :dzz 0.0516 0.0152 -0.0000 0.0061 0.1151
13 F :dxx 0.1629 0.0316 -0.0049 -0.1100 0.3067
14 F :dyy 0.1629 0.0316 0.0049 -0.1100 0.3067
15 F :dzz 0.1024 0.1270 -0.0000 -0.1690 0.3000
16 F :dxx 1.5081 0.2249 0.0105 -0.3218 1.0857
17 F :dyy 1.5081 0.2249 -0.0105 -0.3218 1.0857
18 F :dzz 0.8838 0.8948 -0.0000 -0.5640 1.1151
19 F :fxxz 0.0063 0.0235 -0.0321 -0.0362 -0.0482
20 F :fyyz 0.0063 0.0235 0.0321 -0.0362 -0.0482
21 F :fzzz 0.0098 0.0199 0.0000 -0.0182 -0.0497
22 F :fxxz 0.3170 0.6714 0.3692 -0.2738 -0.7337
23 F :fyyz 0.3170 0.6714 -0.3692 -0.2738 -0.7337
24 F :fzzz 0.3004 0.7364 -0.0000 -0.5581 -0.7165
25 F :g500 0.0173 0.0133 -0.0038 -0.0330 0.0489
26 F :g500 0.0345 0.0266 -0.0000 -0.0660 0.0979
27 F :g500 0.0424 0.0076 -0.0035 -0.0128 0.0875
28 F :g500 0.0173 0.0133 0.0038 -0.0330 0.0489
29 F :g500 0.0424 0.0076 0.0035 -0.0128 0.0875
30 F :g500 0.0261 -0.0034 -0.0000 0.0156 0.0377
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953
2 F :px -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489
3 F :px -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334
4 F :px -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740
5 F :dxz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359
6 F :dxz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087
7 F :dxz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070
8 F :fxxx 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695
9 F :fxyy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695
10 F :fxzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771
11 F :fxxx 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094
12 F :fxyy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094
13 F :fxzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906
14 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226
15 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226
16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210
Orbital 8 9 10 11
1 F :px 0.0763 -0.1340 0.0000 5.3014
2 F :px -0.2166 0.1429 -0.0000 -2.4587
3 F :px 1.0918 -0.1343 -0.0000 -6.0348
4 F :px 0.0307 0.0500 -0.0000 -1.0158
5 F :dxz 0.1532 -0.0089 0.0000 -0.0030
6 F :dxz 0.0117 -0.0650 -0.0000 0.0730
7 F :dxz -0.6618 0.0362 -0.0000 0.0057
8 F :fxxx -0.0083 0.0013 0.0005 0.0539
9 F :fxyy -0.0083 0.0013 -0.0016 0.0539
10 F :fxzz -0.0217 -0.0193 -0.0000 0.0039
11 F :fxxx -0.2183 0.0238 -0.0003 0.5884
12 F :fxyy -0.2183 0.0238 0.0009 0.5884
13 F :fxzz 0.0492 0.0161 0.0000 0.6007
14 F :g500 0.0928 -0.1584 -0.1443 -0.0128
15 F :g500 0.0928 -0.1584 0.4330 -0.0128
16 F :g500 0.1019 0.2232 0.0000 -0.0047
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953
2 F :py -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489
3 F :py -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334
4 F :py -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740
5 F :dyz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359
6 F :dyz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087
7 F :dyz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070
8 F :fxxy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695
9 F :fyyy 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695
10 F :fyzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771
11 F :fxxy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094
12 F :fyyy 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094
13 F :fyzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906
14 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226
15 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226
16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210
Orbital 8 9 10 11
1 F :py 0.0763 -0.1340 0.0000 5.3014
2 F :py -0.2166 0.1429 -0.0000 -2.4587
3 F :py 1.0918 -0.1343 -0.0000 -6.0348
4 F :py 0.0307 0.0500 -0.0000 -1.0158
5 F :dyz 0.1532 -0.0089 0.0000 -0.0030
6 F :dyz 0.0117 -0.0650 -0.0000 0.0730
7 F :dyz -0.6618 0.0362 -0.0000 0.0057
8 F :fxxy -0.0083 0.0013 -0.0016 0.0539
9 F :fyyy -0.0083 0.0013 0.0005 0.0539
10 F :fyzz -0.0217 -0.0193 -0.0000 0.0039
11 F :fxxy -0.2183 0.0238 0.0009 0.5884
12 F :fyyy -0.2183 0.0238 -0.0003 0.5884
13 F :fyzz 0.0492 0.0161 0.0000 0.6007
14 F :g500 0.0928 -0.1584 0.4330 -0.0128
15 F :g500 0.0928 -0.1584 -0.1443 -0.0128
16 F :g500 0.1019 0.2232 0.0000 -0.0047
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0105 -0.1541 -0.0054 -0.0000 -0.1879 0.0359
2 F :dxy 0.0668 -0.0098 -0.0289 -0.0014 0.0000 4.0061 -0.6137
3 F :dxy 0.7524 0.0210 0.5269 0.0071 0.0000 0.1221 -0.0278
4 F :fxyz -0.0018 -0.0642 0.0052 -0.0071 -0.0000 -0.1159 -0.8093
5 F :fxyz 0.0098 0.7384 -0.0722 -0.0001 0.0000 0.0469 0.3577
6 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 -0.2041 -0.5080 0.0788
7 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 0.2041 -0.5080 0.0788
8 F :g500 -0.0152 -0.0069 -0.1024 0.4624 0.0000 -0.5056 0.0728
Orbital 8
1 F :dxy -3.7901
2 F :dxy 15.3393
3 F :dxy -0.4593
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6364
Total CPU time used in SIRIUS : 0.71 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Thu Jan 23 17:45:21 2020
Host name : nazare089.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.3615699564867896
Iter. 1: Coupled cluster CC2 energy : -199.3615115740500983
Iter. 2: Coupled cluster CC2 energy : -199.3764675809792095
Iter. 3: Coupled cluster CC2 energy : -199.3819701712861558
Iter. 4: Coupled cluster CC2 energy : -199.3819264988441091
Iter. 5: Coupled cluster CC2 energy : -199.3819051465647760
Iter. 6: Coupled cluster CC2 energy : -199.3819245915708507
Iter. 7: Coupled cluster CC2 energy : -199.3819266690733798
Iter. 8: Coupled cluster CC2 energy : -199.3819260854054107
Iter. 9: Coupled cluster CC2 energy : -199.3819260532286535
Iter. 10: Coupled cluster CC2 energy : -199.3819260676894487
Iter. 11: Coupled cluster CC2 energy : -199.3819260685438337
CC2 energy converged to within 0.10D-07 is -199.381926068544
Final 2-norm of the CC vector function: 3.45084825D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6622461580
Total MP2 energy: -199.3615699565
Total CC2 energy: -199.3819260685
+--------------------------------------------+
! 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: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7906147133 21.5137207248
2 0.7975621391 21.7027697977
3 0.8229890604 22.3946715218
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.591311355274144
@@ 1 2 -198.584363929467997
@@ 1 3 -198.558937008193141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6450 %
Double Excitation Contribution : 11.3550 %
||T1||/||T2|| : 2.7940
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 | 82 | | -0.655915 |
| 3 3 | 1 1 | 97 | | 0.655900 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.077907 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.077904 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.191457 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.191453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.188303
Printed all double excitations greater than 0.067394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4239 %
Double Excitation Contribution : 19.5761 %
||T1||/||T2|| : 2.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.228275 |
| 2 2 | 1 1 | 82 | | -0.543558 |
| 3 3 | 1 1 | 97 | | -0.543667 |
| 5 5 | 1 2 | 140 | | 0.259777 |
| 6 6 | 1 1 | 168 | | 0.192626 |
| 7 7 | 1 1 | 183 | | 0.192644 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.270035 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.189871 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.189899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.179359
Printed all double excitations greater than 0.088490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4791 %
Double Excitation Contribution : 24.5209 %
||T1||/||T2|| : 1.7545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.480872 |
| 1 1 | 2 3 | 56 | | -0.242239 |
| 2 2 | 1 1 | 82 | | -0.252442 |
| 3 3 | 1 1 | 97 | | -0.252468 |
| 5 5 | 1 2 | 140 | | -0.413566 |
| 6 6 | 1 1 | 168 | | 0.272322 |
| 7 7 | 1 1 | 183 | | 0.272327 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | -0.114816 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.415401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.173757
Printed all double excitations greater than 0.099037
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7616028661 20.7242682053
2 0.7807925031 21.2464447912
3 0.8094009506 22.0249202474
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.620323202427613
@@ 1 2 -198.601133565405064
@@ 1 3 -198.572525117918389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2117 %
Double Excitation Contribution (+/-): 1.6316 % / 2.1567 %
||T1||/||T2|| : 5.0396
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 | 82 | | 0.675133 |
| 3 3 | 1 1 | 97 | | 0.675133 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.076679 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.076679 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.088963 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.088963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196175
Printed all double excitations greater than 0.038927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2272 %
Double Excitation Contribution (+/-): 2.0044 % / 2.7684 %
||T1||/||T2|| : 4.4668
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 | 82 | | -0.687867 |
| 3 3 | 1 1 | 97 | | 0.687867 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.087048 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.087048 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.095024 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.095024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.195169
Printed all double excitations greater than 0.043694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1263 %
Double Excitation Contribution (+/-): 0.3776 % / 1.4961 %
||T1||/||T2|| : 7.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.566087 |
| 5 5 | 1 2 | 140 | | -0.782921 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.069652 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.038425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027377
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.***
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 0.0636486717 1.7319684603
2 0.6904574850 18.7883039045
3 0.7418388340 20.1864615339
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.318277396836550
@@ 2 2 -198.691468583561203
@@ 2 3 -198.640087234542875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9162 %
Double Excitation Contribution : 9.0838 %
||T1||/||T2|| : 3.1636
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 | 111 | | 0.948686 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.250657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1614 %
Double Excitation Contribution : 13.8386 %
||T1||/||T2|| : 2.4952
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 | 46 | | -0.840251 |
| 5 6 | 2 1 | 112 | | 0.382195 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.161995 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.269393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.185646
Printed all double excitations greater than 0.074400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4009 %
Double Excitation Contribution : 7.5991 %
||T1||/||T2|| : 3.4871
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 | 46 | | 0.429689 |
| 5 6 | 2 1 | 112 | | 0.853667 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.183477 |
| 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.072261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192251
Printed all double excitations greater than 0.055133
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.***
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 0.0335082974 0.9118071549
2 0.6801538016 18.5079264159
3 0.7227319811 19.6665376172
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.348417771138486
@@ 2 2 -198.701772266990332
@@ 2 3 -198.659194087493603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7799 %
Double Excitation Contribution (+/-): 0.3674 % / 1.8528 %
||T1||/||T2|| : 6.6365
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 | 111 | | 0.981998 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.030025 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.106257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6353 %
Double Excitation Contribution (+/-): 2.2349 % / 3.1298 %
||T1||/||T2|| : 4.2001
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 | 46 | | -0.949465 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.123741 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.053883 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.055420 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.135685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194561
Printed all double excitations greater than 0.046324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2077 %
Double Excitation Contribution (+/-): 1.5101 % / 2.2822 %
||T1||/||T2|| : 5.0368
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 | 46 | | 0.210440 |
| 5 6 | 2 1 | 112 | | 0.950593 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.103808 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.111122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038948
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0636486717 1.7319684603
2 0.6904574850 18.7883039045
3 0.7418388340 20.1864615339
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.318277396836550
@@ 3 2 -198.691468583561203
@@ 3 3 -198.640087234542875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9162 %
Double Excitation Contribution : 9.0838 %
||T1||/||T2|| : 3.1636
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 | 119 | | 0.948686 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.250657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1614 %
Double Excitation Contribution : 13.8386 %
||T1||/||T2|| : 2.4952
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 | 54 | | -0.840251 |
| 5 7 | 2 1 | 120 | | 0.382195 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.161995 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.269393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.185646
Printed all double excitations greater than 0.074400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4009 %
Double Excitation Contribution : 7.5991 %
||T1||/||T2|| : 3.4871
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 | 54 | | 0.429689 |
| 5 7 | 2 1 | 120 | | 0.853667 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.183477 |
| 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.072261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192251
Printed all double excitations greater than 0.055133
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0335082974 0.9118071549
2 0.6801538016 18.5079264159
3 0.7227319811 19.6665376172
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.348417771138486
@@ 3 2 -198.701772266990332
@@ 3 3 -198.659194087493574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7799 %
Double Excitation Contribution (+/-): 0.3674 % / 1.8528 %
||T1||/||T2|| : 6.6365
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 | 119 | | 0.981998 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.106257 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.030025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6353 %
Double Excitation Contribution (+/-): 2.2349 % / 3.1298 %
||T1||/||T2|| : 4.2001
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 | 54 | | -0.949465 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.123741 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.053883 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.055420 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.135685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194561
Printed all double excitations greater than 0.046324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2077 %
Double Excitation Contribution (+/-): 1.5101 % / 2.2822 %
||T1||/||T2|| : 5.0368
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 | 54 | | 0.210440 |
| 5 7 | 2 1 | 120 | | 0.950593 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.103808 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.111122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038948
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7906155553 21.5137436370
2 0.7913591887 21.5339789310
3 0.8864379073 24.1212024741
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.591310513266393
@@ 4 2 -198.590566879874444
@@ 4 3 -198.495488161234050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1090 %
Double Excitation Contribution : 11.8910 %
||T1||/||T2|| : 2.7221
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 | 40 | | 0.653455 |
| 3 2 | 1 1 | 25 | | 0.654388 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.077722 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.077617 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.191011 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.190735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.187733
Printed all double excitations greater than 0.068967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3467 %
Double Excitation Contribution : 11.6533 %
||T1||/||T2|| : 2.7534
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 | 40 | | -0.655904 |
| 3 2 | 1 1 | 25 | | 0.655780 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.076290 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.076306 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.190672 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.190707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.187986
Printed all double excitations greater than 0.068274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7301 %
Double Excitation Contribution : 8.2699 %
||T1||/||T2|| : 3.3305
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 | 86 | | -0.657190 |
| 7 6 | 1 1 | 71 | | -0.657426 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.155580 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.155522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057515
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7807926023 21.2464474906
2 0.7912284278 21.5304207473
3 0.8727857007 23.7497070336
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.601133466202327
@@ 4 2 -198.590697640723192
@@ 4 3 -198.509140367883617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2271 %
Double Excitation Contribution (+/-): 2.0044 % / 2.7685 %
||T1||/||T2|| : 4.4667
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 | 40 | | 0.687858 |
| 3 2 | 1 1 | 25 | | 0.687876 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.087050 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.087047 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.095026 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.095024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.195169
Printed all double excitations greater than 0.043694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5972 %
Double Excitation Contribution (+/-): 2.2717 % / 3.1311 %
||T1||/||T2|| : 4.1844
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 | 40 | | -0.678846 |
| 3 2 | 1 1 | 25 | | 0.678789 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.090551 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.090557 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.098623 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.098629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194522
Printed all double excitations greater than 0.046488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution (+/-): 1.6296 % / 2.2985 %
||T1||/||T2|| : 4.9455
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 | 86 | | -0.686444 |
| 7 6 | 1 1 | 71 | | -0.686516 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.076794 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.083523 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.076783 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.083512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039638
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4378726454 11.9151207881
2 0.7594702531 20.6662368519
3 0.7970613588 21.6891428740
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.944053423176769
@@ 5 2 -198.622455815488223
@@ 5 3 -198.584864709714509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1755 %
Double Excitation Contribution : 3.8245 %
||T1||/||T2|| : 5.0147
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 | 169 | | 0.222233 |
| 3 7 | 1 1 | 184 | | 0.222233 |
| 5 1 | 1 3 | 57 | | 0.910512 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 57 | 11089 | 0.047841 |
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.039414 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.039413 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049996 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.059494 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.049645 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.049837 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.049834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7465 %
Double Excitation Contribution : 10.2535 %
||T1||/||T2|| : 2.9585
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 | 169 | | 0.666918 |
| 3 7 | 1 1 | 184 | | -0.666914 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.173872 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.173870 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.065783 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.065782 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073789 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.189469
Printed all double excitations greater than 0.064042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4964 %
Double Excitation Contribution : 12.5036 %
||T1||/||T2|| : 2.6453
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 | 169 | | -0.577623 |
| 3 7 | 1 1 | 184 | | -0.577622 |
| 5 1 | 2 3 | 58 | | 0.247480 |
| 6 2 | 1 1 | 85 | | 0.226259 |
| 7 3 | 1 1 | 100 | | 0.226261 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.181850 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.181849 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.097710 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.097712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.187079
Printed all double excitations greater than 0.070721
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0535465394 1.4570754567
2 0.7326806143 19.9372536995
3 0.7496983483 20.4003297984
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.328379529145906
@@ 5 2 -198.649245454222722
@@ 5 3 -198.632227720198642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5102 %
Double Excitation Contribution (+/-): 0.1155 % / 0.3743 %
||T1||/||T2|| : 14.2539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.988194 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.017455 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.020573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4024 %
Double Excitation Contribution (+/-): 1.5911 % / 2.0065 %
||T1||/||T2|| : 5.1765
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 | 169 | | 0.684794 |
| 3 7 | 1 1 | 184 | | 0.684812 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.082868 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.082870 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.074589 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.074591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8104 %
Double Excitation Contribution (+/-): 1.7456 % / 2.4440 %
||T1||/||T2|| : 4.7821
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 | 169 | | -0.690421 |
| 3 7 | 1 1 | 184 | | 0.690288 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.086877 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.086859 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.080032 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.080020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195766
Printed all double excitations greater than 0.040937
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1014195827 2.7597672313
2 0.6601320462 17.9631067380
3 0.7667352103 20.8639263955
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.280506485843404
@@ 6 2 -198.721794022359063
@@ 6 3 -198.615190858216266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5277 %
Double Excitation Contribution : 10.4723 %
||T1||/||T2|| : 2.9239
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 | 46 | | 0.941665 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.273939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.189238
Printed all double excitations greater than 0.064722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0005 %
Double Excitation Contribution : 10.9995 %
||T1||/||T2|| : 2.8445
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 | 112 | | 0.927643 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.245371 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.106266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.188680
Printed all double excitations greater than 0.066331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3637 %
Double Excitation Contribution : 10.6363 %
||T1||/||T2|| : 2.8986
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 | 47 | | 0.917988 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | -0.083192 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.244939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189065
Printed all double excitations greater than 0.065227
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0792347110 2.1560861645
2 0.6499522435 17.6861002173
3 0.7558480691 20.5676722132
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.302691357517006
@@ 6 2 -198.731973824997908
@@ 6 3 -198.626077999424894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5676 %
Double Excitation Contribution (+/-): 0.3460 % / 2.0864 %
||T1||/||T2|| : 6.3333
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 | 46 | | 0.981349 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.115668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5406 %
Double Excitation Contribution (+/-): 1.8359 % / 2.6235 %
||T1||/||T2|| : 4.6287
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 | 112 | | 0.966667 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.121921 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.042373 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.043341 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.112141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2620 %
Double Excitation Contribution (+/-): 1.9229 % / 2.8152 %
||T1||/||T2|| : 4.4840
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 | 47 | | 0.963452 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.118679 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.128170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043534
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1014195827 2.7597672313
2 0.6601320462 17.9631067380
3 0.7667352103 20.8639263955
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.280506485843404
@@ 7 2 -198.721794022359035
@@ 7 3 -198.615190858216266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5277 %
Double Excitation Contribution : 10.4723 %
||T1||/||T2|| : 2.9239
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 | 54 | | 0.941665 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.273939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.189238
Printed all double excitations greater than 0.064722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0005 %
Double Excitation Contribution : 10.9995 %
||T1||/||T2|| : 2.8445
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 | 120 | | 0.927643 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.245371 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.106266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.188680
Printed all double excitations greater than 0.066331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3637 %
Double Excitation Contribution : 10.6363 %
||T1||/||T2|| : 2.8986
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 | 55 | | 0.917988 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | -0.083192 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.244939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189065
Printed all double excitations greater than 0.065227
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0792347110 2.1560861645
2 0.6499522435 17.6861002173
3 0.7558480691 20.5676722132
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.302691357517006
@@ 7 2 -198.731973824997908
@@ 7 3 -198.626077999424894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5676 %
Double Excitation Contribution (+/-): 0.3460 % / 2.0864 %
||T1||/||T2|| : 6.3333
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 | 54 | | 0.981349 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.115668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5406 %
Double Excitation Contribution (+/-): 1.8359 % / 2.6235 %
||T1||/||T2|| : 4.6287
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 | 120 | | 0.966667 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.121921 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.042373 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.043341 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.112141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2620 %
Double Excitation Contribution (+/-): 1.9229 % / 2.8152 %
||T1||/||T2|| : 4.4840
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 | 55 | | 0.963452 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.118679 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.128170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043534
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 86
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7594705434 20.6662447519
2 0.7605932437 20.6967949817
3 0.9163042521 24.9339070570
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.622455525170182
@@ 8 2 -198.621332824847343
@@ 8 3 -198.465621816446742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7465 %
Double Excitation Contribution : 10.2535 %
||T1||/||T2|| : 2.9585
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 | 86 | | 0.666936 |
| 3 6 | 1 1 | 71 | | 0.666896 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.173864 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.173876 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.065783 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.065782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.189469
Printed all double excitations greater than 0.064042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8806 %
Double Excitation Contribution : 10.1194 %
||T1||/||T2|| : 2.9803
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 | 86 | | 0.667311 |
| 3 6 | 1 1 | 71 | | -0.667452 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.173998 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.173962 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.065861 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.065848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2147 %
Double Excitation Contribution : 9.7853 %
||T1||/||T2|| : 3.0363
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 | 40 | | -0.662162 |
| 7 2 | 1 1 | 25 | | -0.662681 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.175762 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.175616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.189963
Printed all double excitations greater than 0.062563
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 86
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7496993299 20.4003565084
2 0.7607497131 20.7010527318
3 0.9048904537 24.6233218037
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.632226738622307
@@ 8 2 -198.621176355405765
@@ 8 3 -198.477035614838258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8104 %
Double Excitation Contribution (+/-): 1.7456 % / 2.4440 %
||T1||/||T2|| : 4.7821
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 | 86 | | 0.690381 |
| 3 6 | 1 1 | 71 | | 0.690329 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.086863 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.086871 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.080022 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.080029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195766
Printed all double excitations greater than 0.040937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3958 %
Double Excitation Contribution (+/-): 1.9183 % / 2.6859 %
||T1||/||T2|| : 4.5519
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 | 86 | | 0.687550 |
| 3 6 | 1 1 | 71 | | -0.687713 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.089617 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.089598 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.082664 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.082647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4856 %
Double Excitation Contribution (+/-): 1.8836 % / 2.6309 %
||T1||/||T2|| : 4.5990
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 | 40 | | 0.686543 |
| 7 2 | 1 1 | 25 | | 0.686524 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.083889 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.091800 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.083891 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.091802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042494
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3819260685438337
Iter. 1: Coupled cluster CCSD energy : -199.3292742065583525
Iter. 2: Coupled cluster CCSD energy : -199.3445482668694808
Iter. 3: Coupled cluster CCSD energy : -199.3579561378792278
Iter. 4: Coupled cluster CCSD energy : -199.3595206483480808
Iter. 5: Coupled cluster CCSD energy : -199.3598072787089279
Iter. 6: Coupled cluster CCSD energy : -199.3599060177171225
Iter. 7: Coupled cluster CCSD energy : -199.3599144866684867
Iter. 8: Coupled cluster CCSD energy : -199.3598674197046989
Iter. 9: Coupled cluster CCSD energy : -199.3598614108505274
Iter. 10: Coupled cluster CCSD energy : -199.3598600092488766
Iter. 11: Coupled cluster CCSD energy : -199.3598585244225205
Iter. 12: Coupled cluster CCSD energy : -199.3598591540478253
Iter. 13: Coupled cluster CCSD energy : -199.3598586793781919
Iter. 14: Coupled cluster CCSD energy : -199.3598588935686280
Iter. 15: Coupled cluster CCSD energy : -199.3598588746125984
Iter. 16: Coupled cluster CCSD energy : -199.3598589519116331
Iter. 17: Coupled cluster CCSD energy : -199.3598589599070863
CCSD energy converged to within 0.10D-07 is -199.359858959907
Final 2-norm of the CC vector function: 7.76792687D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6622461580
Total RSTAR energy: -199.3819260685
Total CCSD energy: -199.3598589599
+--------------------------------------------+
! 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: 92425
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 0.2366208282 6.4387802693
2 0.2382460429 6.4830046109
3 0.5776670322 15.7191195576
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.123238131667392
@@ 1 2 -199.121612916969440
@@ 1 3 -198.782191927746396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0945 %
Double Excitation Contribution : 99.9055 %
||T1||/||T2|| : 0.0308
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 | 82 | | 0.014823 |
| 3 3 | 1 1 | 97 | | -0.014823 |
| 6 6 | 1 1 | 168 | | -0.013418 |
| 7 7 | 1 1 | 183 | | 0.013418 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.535151 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.535152 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.439737 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.439737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.006149
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1076 %
Double Excitation Contribution : 99.8924 %
||T1||/||T2|| : 0.0328
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 | 82 | | 0.014750 |
| 3 3 | 1 1 | 97 | | 0.014750 |
| 5 5 | 1 2 | 140 | | 0.010540 |
| 6 6 | 1 1 | 168 | | -0.013731 |
| 7 7 | 1 1 | 183 | | -0.013731 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.530657 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.530657 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.444951 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.444951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.006560
Printed all double excitations greater than 0.199892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4723 %
Double Excitation Contribution : 87.5277 %
||T1||/||T2|| : 0.3775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.088140 |
| 1 1 | 2 3 | 56 | | -0.201626 |
| 1 1 | 3 3 | 57 | | -0.130498 |
| 5 5 | 1 2 | 140 | | -0.224054 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.878913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.070632
Printed all double excitations greater than 0.187113
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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 0.7857258536 21.3806880848
2 0.7986057563 21.7311680666
3 0.8241937250 22.4274521158
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.574133106350303
@@ 1 2 -198.561253203620055
@@ 1 3 -198.535665234857618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4241 %
Double Excitation Contribution (+/-): 0.2800 % / 2.2959 %
||T1||/||T2|| : 6.1499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.250727 |
| 2 2 | 1 1 | 82 | | 0.463463 |
| 3 3 | 1 1 | 97 | | 0.463463 |
| 5 5 | 1 2 | 140 | | 0.591836 |
| 6 6 | 1 1 | 168 | | 0.227397 |
| 7 7 | 1 1 | 183 | | 0.227397 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.035199 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.035199 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.082890 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.049120 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.049120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4730 %
Double Excitation Contribution (+/-): 0.3662 % / 2.1608 %
||T1||/||T2|| : 6.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.484459 |
| 2 2 | 1 1 | 82 | | 0.452473 |
| 3 3 | 1 1 | 97 | | 0.452473 |
| 5 5 | 1 2 | 140 | | -0.469518 |
| 6 6 | 1 1 | 168 | | 0.208756 |
| 7 7 | 1 1 | 183 | | 0.208756 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.080698 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.053857 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.034699 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.034699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7618 %
Double Excitation Contribution (+/-): 0.3026 % / 1.9356 %
||T1||/||T2|| : 6.6089
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 | 82 | | -0.651221 |
| 3 3 | 1 1 | 97 | | 0.651221 |
| 6 6 | 1 1 | 168 | | -0.247323 |
| 7 7 | 1 1 | 183 | | 0.247323 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.043473 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.043473 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.064779 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.064779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197749
Printed all double excitations greater than 0.029922
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.0497870736 1.3547751888
2 0.5864684381 15.9586179974
3 0.7546894269 20.5361439545
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.310071886292604
@@ 2 2 -198.773390521760660
@@ 2 3 -198.605169533007995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6620 %
Double Excitation Contribution : 16.3380 %
||T1||/||T2|| : 2.2629
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 | 111 | | 0.909558 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.374278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.182934
Printed all double excitations greater than 0.080840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9812 %
Double Excitation Contribution : 84.0188 %
||T1||/||T2|| : 0.4361
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 | 47 | | -0.126830 |
| 5 6 | 1 1 | 111 | | 0.358638 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.872852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.079953
Printed all double excitations greater than 0.183324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6923 %
Double Excitation Contribution : 7.3077 %
||T1||/||T2|| : 3.5615
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 | 46 | | 0.854344 |
| 5 6 | 2 1 | 112 | | 0.435816 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.094174 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.155914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192554
Printed all double excitations greater than 0.054065
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.0257119938 0.6996589422
2 0.5129279890 13.9574805816
3 0.7221994110 19.6520456500
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.334146966103816
@@ 2 2 -198.846930970875292
@@ 2 3 -198.637659548866424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5485 %
Double Excitation Contribution (+/-): 0.1432 % / 3.3083 %
||T1||/||T2|| : 5.2890
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 | 111 | | 0.974909 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.161845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3139 %
Double Excitation Contribution (+/-): 2.5940 % / 65.0921 %
||T1||/||T2|| : 0.6909
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 | 47 | | -0.217760 |
| 1 2 | 3 1 | 48 | | -0.124790 |
| 5 6 | 1 1 | 111 | | 0.486332 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.770875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.113691
Printed all double excitations greater than 0.164543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6052 %
Double Excitation Contribution (+/-): 0.3148 % / 2.0800 %
||T1||/||T2|| : 6.3841
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 | 46 | | -0.833209 |
| 5 6 | 2 1 | 112 | | -0.515399 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.063902 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.042362 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.070569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030950
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.0497870736 1.3547751888
2 0.5864684381 15.9586179974
3 0.7546894269 20.5361439545
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.310071886292604
@@ 3 2 -198.773390521760660
@@ 3 3 -198.605169533007995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6620 %
Double Excitation Contribution : 16.3380 %
||T1||/||T2|| : 2.2629
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 | 119 | | 0.909558 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.374278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.182934
Printed all double excitations greater than 0.080840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9812 %
Double Excitation Contribution : 84.0188 %
||T1||/||T2|| : 0.4361
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 | 55 | | -0.126830 |
| 5 7 | 1 1 | 119 | | 0.358638 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.872852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.079953
Printed all double excitations greater than 0.183324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6923 %
Double Excitation Contribution : 7.3077 %
||T1||/||T2|| : 3.5615
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 | 54 | | 0.854344 |
| 5 7 | 2 1 | 120 | | 0.435816 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.094174 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.155914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192554
Printed all double excitations greater than 0.054065
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.0257119938 0.6996589422
2 0.5129279890 13.9574805816
3 0.7221994110 19.6520456500
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.334146966103816
@@ 3 2 -198.846930970875292
@@ 3 3 -198.637659548866424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5485 %
Double Excitation Contribution (+/-): 0.1432 % / 3.3083 %
||T1||/||T2|| : 5.2890
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 | 119 | | 0.974909 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.161845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3139 %
Double Excitation Contribution (+/-): 2.5940 % / 65.0921 %
||T1||/||T2|| : 0.6909
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 | 55 | | -0.217760 |
| 1 3 | 3 1 | 56 | | -0.124790 |
| 5 7 | 1 1 | 119 | | 0.486332 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.770875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.113691
Printed all double excitations greater than 0.164543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6052 %
Double Excitation Contribution (+/-): 0.3148 % / 2.0800 %
||T1||/||T2|| : 6.3841
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 | 54 | | -0.833209 |
| 5 7 | 2 1 | 120 | | -0.515399 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.063902 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.042362 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.070569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030950
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.2366199495 6.4387563588
2 0.7246465659 19.7186361205
3 0.8461585256 23.0251447417
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.123239010362539
@@ 4 2 -198.635212394031498
@@ 4 3 -198.513700434341104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0482 %
Double Excitation Contribution : 99.9518 %
||T1||/||T2|| : 0.0220
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 | 40 | | -0.010586 |
| 3 2 | 1 1 | 25 | | -0.010586 |
| 6 7 | 1 1 | 86 | | 0.009581 |
| 7 6 | 1 1 | 71 | | 0.009581 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.764403 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.628071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004391
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7194 %
Double Excitation Contribution : 99.2806 %
||T1||/||T2|| : 0.0851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.050535 |
| 3 2 | 1 1 | 25 | | -0.050535 |
| 6 7 | 1 1 | 86 | | -0.030168 |
| 7 6 | 1 1 | 71 | | -0.030168 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.598610 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.734427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.016963
Printed all double excitations greater than 0.199279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4101 %
Double Excitation Contribution : 7.5899 %
||T1||/||T2|| : 3.4893
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 | 40 | | -0.650386 |
| 3 2 | 1 1 | 25 | | 0.650391 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.078155 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | -0.078155 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.133086 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.133085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.192260
Printed all double excitations greater than 0.055100
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.2345741061 6.3830861281
2 0.6417337054 17.4624624194
3 0.8241940569 22.4274611460
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.125284853757336
@@ 4 2 -198.718125254459636
@@ 4 3 -198.535664903001049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1847 %
Double Excitation Contribution (+/-): 0.0684 % / 99.7470 %
||T1||/||T2|| : 0.0430
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 | 40 | | 0.019976 |
| 3 2 | 1 1 | 25 | | -0.019976 |
| 6 7 | 1 1 | 86 | | -0.019375 |
| 7 6 | 1 1 | 71 | | 0.019375 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.777780 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.609603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.008594
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3077 %
Double Excitation Contribution (+/-): 0.0995 % / 98.5928 %
||T1||/||T2|| : 0.1151
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 | 40 | | 0.066499 |
| 3 2 | 1 1 | 25 | | -0.066499 |
| 6 7 | 1 1 | 86 | | 0.041078 |
| 7 6 | 1 1 | 71 | | -0.041078 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.578319 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.746799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.022871
Printed all double excitations greater than 0.198688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7618 %
Double Excitation Contribution (+/-): 0.3026 % / 1.9356 %
||T1||/||T2|| : 6.6090
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 | 40 | | 0.651224 |
| 3 2 | 1 1 | 25 | | 0.651224 |
| 6 7 | 1 1 | 86 | | 0.247314 |
| 7 6 | 1 1 | 71 | | 0.247314 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.043484 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.043484 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.064770 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.064770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197749
Printed all double excitations greater than 0.029921
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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 0.4355855767 11.8528864829
2 0.7195703057 19.5805040546
3 0.7606686922 20.6988480412
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.924273383243417
@@ 5 2 -198.640288654201413
@@ 5 3 -198.599190267660788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2700 %
Double Excitation Contribution : 7.7300 %
||T1||/||T2|| : 3.4549
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 | 169 | | 0.210240 |
| 3 7 | 1 1 | 184 | | 0.210240 |
| 5 1 | 1 3 | 57 | | 0.891518 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 57 | 11089 | 0.080533 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.087179 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.099890 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.112228 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.112228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192115
Printed all double excitations greater than 0.055606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0265 %
Double Excitation Contribution : 98.9735 %
||T1||/||T2|| : 0.1018
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 | 169 | | -0.064623 |
| 3 7 | 1 1 | 184 | | 0.064623 |
| 6 2 | 1 1 | 85 | | -0.028465 |
| 7 3 | 1 1 | 100 | | 0.028465 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.668620 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.668620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.020263
Printed all double excitations greater than 0.198971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3662 %
Double Excitation Contribution : 92.6338 %
||T1||/||T2|| : 0.2820
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 | | 0.236945 |
| 5 1 | 1 3 | 57 | | 0.113404 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.632264 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.632264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.054281
Printed all double excitations greater than 0.192493
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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 0.0281066741 0.7648215066
2 0.2411554763 6.5621743199
3 0.2419472573 6.5837197772
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.331752285850030
@@ 5 2 -199.118703483609607
@@ 5 3 -199.117911702595762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5268 %
Double Excitation Contribution (+/-): 0.1032 % / 0.3700 %
||T1||/||T2|| : 14.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.988305 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003060 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007706 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.006548 |
| 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010032 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.007809 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004715 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005726 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005629 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007410 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003763 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007410 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003763 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.002998 |
| 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.009375 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004187 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005951 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.003992 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.003992 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006171 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003362 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009266 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011148 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005135 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004130 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005073 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003847 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002808 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003068 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.002952 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002806 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.002766 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003098 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.003917 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003814 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006558 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003132 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003814 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006558 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003132 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.002766 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003098 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.003917 |
| 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.004051 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010120 |
| 3 1 7 1 | 15 3 1 3 | 198 57 | (-) 11286 | -0.002955 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005415 |
| 5 2 1 2 | 22 10 2 1 | 50 91 | (-) 17870 | 0.002918 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003184 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003362 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004579 |
| 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003181 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003042 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003943 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003344 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005415 |
| 5 3 1 3 | 7 10 2 1 | 35 106 | (-) 20825 | 0.002918 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003362 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004579 |
| 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003181 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003042 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003943 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003184 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003344 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003768 |
| 7 5 3 5 | 15 2 1 2 | 114 141 | (-) 27834 | -0.002998 |
| 7 5 3 5 | 10 6 1 2 | 109 145 | (-) 28621 | -0.002767 |
| 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.002822 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003367 |
| 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002880 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (+) 33546 | -0.002800 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003598 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004165 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005751 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003739 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004931 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003572 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004765 |
| 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003136 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.002995 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003776 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003791 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003189 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006237 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004165 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005751 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003739 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004931 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003572 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004765 |
| 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003136 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (+) 36501 | -0.002800 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003598 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.002995 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003776 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003189 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006237 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003791 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006665 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003029 |
| 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003069 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004186 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003278 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.007778 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003882 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003054 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003042 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.003325 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003538 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006665 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003029 |
| 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003069 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004186 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003278 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.007778 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003882 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003054 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003042 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.003325 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.002752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2069 %
Double Excitation Contribution (+/-): 0.0669 % / 99.7262 %
||T1||/||T2|| : 0.0455
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 | 169 | | 0.024986 |
| 3 7 | 1 1 | 184 | | -0.024986 |
| 6 2 | 1 1 | 85 | | -0.016163 |
| 7 3 | 1 1 | 100 | | 0.016163 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.699065 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.699065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.009096
Printed all double excitations greater than 0.199793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2608 %
Double Excitation Contribution (+/-): 0.0665 % / 99.6727 %
||T1||/||T2|| : 0.0511
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 | 169 | | -0.025086 |
| 3 7 | 1 1 | 184 | | -0.025086 |
| 5 1 | 1 3 | 57 | | -0.020912 |
| 6 2 | 1 1 | 85 | | 0.016195 |
| 7 3 | 1 1 | 100 | | 0.016195 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698851 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.010214
Printed all double excitations greater than 0.199739
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.0768189699 2.0903505057
2 0.5580507170 15.1853324684
3 0.7178436261 19.5335187127
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.283039989966028
@@ 6 2 -198.801808242925489
@@ 6 3 -198.642015333797218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7571 %
Double Excitation Contribution : 21.2429 %
||T1||/||T2|| : 1.9255
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 | 46 | | 0.882680 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.433875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.177490
Printed all double excitations greater than 0.092180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1437 %
Double Excitation Contribution : 78.8563 %
||T1||/||T2|| : 0.5178
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 | 113 | | -0.131357 |
| 5 2 | 1 1 | 46 | | 0.424250 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.841643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.091965
Printed all double excitations greater than 0.177602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7483 %
Double Excitation Contribution : 7.2517 %
||T1||/||T2|| : 3.5763
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 | 112 | | 0.934221 |
| 5 2 | 2 1 | 47 | | 0.199543 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.164060 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.082993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192612
Printed all double excitations greater than 0.053858
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.0652281685 1.7749487537
2 0.4780503199 13.0084109267
3 0.6975697939 18.9818396764
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.294630791431274
@@ 6 2 -198.881808640000429
@@ 6 3 -198.662289165957503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3649 %
Double Excitation Contribution (+/-): 0.1191 % / 4.5160 %
||T1||/||T2|| : 4.5359
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 | 46 | | 0.969401 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.196204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4746 %
Double Excitation Contribution (+/-): 1.8253 % / 56.7001 %
||T1||/||T2|| : 0.8418
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 | 113 | | -0.221558 |
| 5 2 | 1 1 | 46 | | 0.572903 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.715951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.128802
Printed all double excitations greater than 0.153004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7329 %
Double Excitation Contribution (+/-): 0.4004 % / 1.8667 %
||T1||/||T2|| : 6.5657
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 | 112 | | 0.937296 |
| 5 2 | 2 1 | 47 | | 0.285041 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.079306 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.030828 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.041302 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.049554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030114
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.0768189699 2.0903505057
2 0.5580507170 15.1853324684
3 0.7178436261 19.5335187127
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.283039989966056
@@ 7 2 -198.801808242925489
@@ 7 3 -198.642015333797247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7571 %
Double Excitation Contribution : 21.2429 %
||T1||/||T2|| : 1.9255
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 | 54 | | 0.882680 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.433875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.177490
Printed all double excitations greater than 0.092180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1437 %
Double Excitation Contribution : 78.8563 %
||T1||/||T2|| : 0.5178
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 | 121 | | -0.131357 |
| 5 3 | 1 1 | 54 | | 0.424250 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.841643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.091965
Printed all double excitations greater than 0.177602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7483 %
Double Excitation Contribution : 7.2517 %
||T1||/||T2|| : 3.5763
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 | 120 | | 0.934221 |
| 5 3 | 2 1 | 55 | | 0.199543 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.164060 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.082993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192612
Printed all double excitations greater than 0.053858
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.0652281685 1.7749487537
2 0.4780503199 13.0084109267
3 0.6975697939 18.9818396764
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.294630791431302
@@ 7 2 -198.881808640000429
@@ 7 3 -198.662289165957503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3649 %
Double Excitation Contribution (+/-): 0.1191 % / 4.5160 %
||T1||/||T2|| : 4.5359
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 | 54 | | 0.969401 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.196204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4746 %
Double Excitation Contribution (+/-): 1.8253 % / 56.7001 %
||T1||/||T2|| : 0.8418
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 | 121 | | -0.221558 |
| 5 3 | 1 1 | 54 | | 0.572903 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.715951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.128802
Printed all double excitations greater than 0.153004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7329 %
Double Excitation Contribution (+/-): 0.4004 % / 1.8667 %
||T1||/||T2|| : 6.5657
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 | 120 | | 0.937296 |
| 5 3 | 2 1 | 55 | | 0.285041 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.079306 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.030828 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.041302 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.049554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030114
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.2398971552 6.5279336602
2 0.7195702710 19.5805031101
3 0.8117433675 22.0886606521
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.119961804738779
@@ 8 2 -198.640288688914211
@@ 8 3 -198.548115592439103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0523 %
Double Excitation Contribution : 99.9477 %
||T1||/||T2|| : 0.0229
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 | 86 | | -0.012562 |
| 3 6 | 1 1 | 71 | | 0.012562 |
| 6 3 | 1 1 | 40 | | 0.008169 |
| 7 2 | 1 1 | 25 | | -0.008169 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699804 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.004575
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0267 %
Double Excitation Contribution : 98.9733 %
||T1||/||T2|| : 0.1018
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 | 86 | | 0.064630 |
| 3 6 | 1 1 | 71 | | 0.064630 |
| 6 3 | 1 1 | 40 | | 0.028466 |
| 7 2 | 1 1 | 25 | | 0.028466 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.668619 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.668619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.020265
Printed all double excitations greater than 0.198971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7446 %
Double Excitation Contribution : 7.2554 %
||T1||/||T2|| : 3.5753
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 | 86 | | 0.669351 |
| 3 6 | 1 1 | 71 | | 0.669326 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.125033 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.125038 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | 26401 | 0.066108 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | 48885 | 0.066110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192608
Printed all double excitations greater than 0.053872
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.2411555532 6.5621764130
2 0.6354124222 17.2904515510
3 0.7941035939 21.6086579954
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.118703406690145
@@ 8 2 -198.724446537755398
@@ 8 3 -198.565755366035518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2069 %
Double Excitation Contribution (+/-): 0.0669 % / 99.7262 %
||T1||/||T2|| : 0.0455
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 | 86 | | -0.024986 |
| 3 6 | 1 1 | 71 | | -0.024986 |
| 6 3 | 1 1 | 40 | | 0.016163 |
| 7 2 | 1 1 | 25 | | 0.016163 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.699065 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.699065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.009096
Printed all double excitations greater than 0.199793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4321 %
Double Excitation Contribution (+/-): 0.1010 % / 98.4670 %
||T1||/||T2|| : 0.1205
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 | 86 | | -0.071760 |
| 3 6 | 1 1 | 71 | | 0.071760 |
| 6 3 | 1 1 | 40 | | -0.039657 |
| 7 2 | 1 1 | 25 | | 0.039657 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.667114 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.667114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.023934
Printed all double excitations greater than 0.198563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9627 %
Double Excitation Contribution (+/-): 0.3569 % / 1.6804 %
||T1||/||T2|| : 6.9342
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 | 86 | | 0.678146 |
| 3 6 | 1 1 | 71 | | 0.678146 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.061380 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.061380 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.030881 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (-) 26401 | 0.033508 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.030881 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (-) 48885 | 0.033508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028547
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3598589599070863
Iter. 1: Coupled cluster CC3 energy : -199.3983323831172640
Iter. 2: Coupled cluster CC3 energy : -199.3927845731794832
Iter. 3: Coupled cluster CC3 energy : -199.3990811170732513
Iter. 4: Coupled cluster CC3 energy : -199.3997429516990394
Iter. 5: Coupled cluster CC3 energy : -199.3996509112429578
Iter. 6: Coupled cluster CC3 energy : -199.3997234425576437
Iter. 7: Coupled cluster CC3 energy : -199.3996975943333894
Iter. 8: Coupled cluster CC3 energy : -199.3996889667108690
Iter. 9: Coupled cluster CC3 energy : -199.3997015232471313
Iter. 10: Coupled cluster CC3 energy : -199.3996983160737670
Iter. 11: Coupled cluster CC3 energy : -199.3997042914728866
Iter. 12: Coupled cluster CC3 energy : -199.3997045113521835
Iter. 13: Coupled cluster CC3 energy : -199.3997062499602464
Iter. 14: Coupled cluster CC3 energy : -199.3997034469040557
Iter. 15: Coupled cluster CC3 energy : -199.3997039590522320
Iter. 16: Coupled cluster CC3 energy : -199.3997043397081939
Iter. 17: Coupled cluster CC3 energy : -199.3997045729612125
Iter. 18: Coupled cluster CC3 energy : -199.3997045469871807
Iter. 19: Coupled cluster CC3 energy : -199.3997046261291075
Iter. 20: Coupled cluster CC3 energy : -199.3997046284549413
CC3 energy converged to within 0.10D-07 is -199.399704628455
Final 2-norm of the CC vector function: 3.34642437D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6622461580
Total RSTAR energy: -199.3598589599
Total CC3 energy: -199.3997046285
+--------------------------------------------+
! 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: 92425
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= 0.577667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0904745878 2.4619387708
2 0.0932356385 2.5370707808
3 0.4561048262 12.4112436670
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.309230040620832
@@ 1 2 -199.306468989971080
@@ 1 3 -198.943599802210230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0490 %
Double Excitation Contribution : 99.9510 %
||T1||/||T2|| : 0.0221
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 | 82 | | 0.009597 |
| 3 3 | 1 1 | 97 | | -0.009597 |
| 6 6 | 1 1 | 168 | | -0.009465 |
| 6 6 | 5 1 | 172 | | 0.004752 |
| 7 7 | 1 1 | 183 | | 0.009465 |
| 7 7 | 5 1 | 187 | | -0.004752 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.547078 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.547078 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.424440 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.424440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.004425
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0572 %
Double Excitation Contribution : 99.9428 %
||T1||/||T2|| : 0.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.009665 |
| 3 3 | 1 1 | 97 | | 0.009665 |
| 5 5 | 1 2 | 140 | | 0.007943 |
| 6 6 | 1 1 | 168 | | -0.009726 |
| 7 7 | 1 1 | 183 | | -0.009726 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.536086 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.536086 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.437969 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.437969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.004783
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4388 %
Double Excitation Contribution : 93.5612 %
||T1||/||T2|| : 0.2623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.055853 |
| 1 1 | 2 3 | 56 | | -0.138574 |
| 1 1 | 3 3 | 57 | | -0.101879 |
| 5 5 | 1 2 | 140 | | -0.164965 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.816251 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.250489 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.250489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.050749
Printed all double excitations greater than 0.193454
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= 0.456105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094028 2.558619
2 0.096728 2.632112
3 0.460868 12.540846
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= 0.460868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093892 2.554937
2 0.096597 2.628540
3 0.460688 12.535963
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= 0.460688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093897 2.555074
2 0.096602 2.628675
3 0.460694 12.536117
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.939010804970138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0502 %
Double Excitation Contribution : 99.9498 %
||T1||/||T2|| : 0.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.009770 |
| 3 3 | 1 1 | 97 | | -0.009770 |
| 6 6 | 1 1 | 168 | | -0.009600 |
| 6 6 | 5 1 | 172 | | 0.004753 |
| 7 7 | 1 1 | 183 | | 0.009600 |
| 7 7 | 5 1 | 187 | | -0.004753 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.546239 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.546239 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.425369 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.425369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.004480
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution : 99.9415 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.009844 |
| 3 3 | 1 1 | 97 | | 0.009844 |
| 5 5 | 1 2 | 140 | | 0.007966 |
| 6 6 | 1 1 | 168 | | -0.009864 |
| 7 7 | 1 1 | 183 | | -0.009864 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.535634 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.535634 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.438384 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.438384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.004838
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6078 %
Double Excitation Contribution : 93.3922 %
||T1||/||T2|| : 0.2660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.056606 |
| 1 1 | 2 3 | 56 | | -0.141220 |
| 1 1 | 3 3 | 57 | | -0.103273 |
| 5 5 | 1 2 | 140 | | -0.166445 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.823235 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.241880 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.241880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.051411
Printed all double excitations greater than 0.193279
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= 0.096602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103470 2.815555
2 0.106033 2.885309
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= 0.106033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103240 2.809310
2 0.105807 2.879161
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= 0.105807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103246 2.809458
2 0.105813 2.879307
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 -199.293892037132110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0533 %
Double Excitation Contribution : 99.9467 %
||T1||/||T2|| : 0.0231
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 | 82 | | 0.010190 |
| 3 3 | 1 1 | 97 | | -0.010190 |
| 6 6 | 1 1 | 168 | | -0.009941 |
| 6 6 | 5 1 | 172 | | 0.004759 |
| 7 7 | 1 1 | 183 | | 0.009941 |
| 7 7 | 5 1 | 187 | | -0.004759 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.544260 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.544260 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.427535 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.427535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.004616
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0617 %
Double Excitation Contribution : 99.9383 %
||T1||/||T2|| : 0.0249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010275 |
| 3 3 | 1 1 | 97 | | 0.010275 |
| 5 5 | 1 2 | 140 | | 0.008054 |
| 6 6 | 1 1 | 168 | | -0.010178 |
| 7 7 | 1 1 | 183 | | -0.010178 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.534554 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.534554 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.439368 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.439368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.004969
Printed all double excitations greater than 0.199938
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103307 2.811135
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.296397300068691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0533 %
Double Excitation Contribution : 99.9467 %
||T1||/||T2|| : 0.0231
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 | 82 | | 0.010190 |
| 3 3 | 1 1 | 97 | | -0.010190 |
| 6 6 | 1 1 | 168 | | -0.009941 |
| 6 6 | 5 1 | 172 | | 0.004759 |
| 7 7 | 1 1 | 183 | | 0.009941 |
| 7 7 | 5 1 | 187 | | -0.004759 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.544260 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.544260 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.427535 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.427535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.004616
Printed all double excitations greater than 0.199947
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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= 0.824194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7739279517 21.0596508457
2 0.7836429482 21.3240093460
3 0.7955699773 21.6485603179
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.625776676712377
@@ 1 2 -198.616061680287459
@@ 1 3 -198.604134651168323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1662 %
Double Excitation Contribution (+/-): 17.2836 % / 34.5502 %
||T1||/||T2|| : 0.9640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.177528 |
| 2 2 | 1 1 | 82 | | 0.192050 |
| 3 3 | 1 1 | 97 | | 0.192050 |
| 5 5 | 1 2 | 140 | | 0.587447 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.285427 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.259084 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.285427 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.259084 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.279121 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.279121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.138804
Printed all double excitations greater than 0.143991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7368 %
Double Excitation Contribution (+/-): 1.3842 % / 8.8789 %
||T1||/||T2|| : 2.9570
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 | 82 | | 0.511996 |
| 3 3 | 1 1 | 97 | | 0.511996 |
| 5 5 | 1 2 | 140 | | 0.448221 |
| 6 6 | 1 1 | 168 | | 0.247484 |
| 7 7 | 1 1 | 183 | | 0.247484 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.089098 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.070449 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.105029 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.089098 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.070449 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.105029 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.082554 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.065811 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.065811 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.102275 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.102275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189459
Printed all double excitations greater than 0.064072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5789 %
Double Excitation Contribution (+/-): 1.0184 % / 5.4027 %
||T1||/||T2|| : 3.8175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.512527 |
| 2 2 | 1 1 | 82 | | 0.374520 |
| 3 3 | 1 1 | 97 | | 0.374520 |
| 5 5 | 1 2 | 140 | | -0.556994 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.064762 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.054090 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.064762 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.054090 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.130522 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.072570 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.054500 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.054500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.193472
Printed all double excitations greater than 0.050680
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= 0.795570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774830 21.084195
2 0.783943 21.332175
3 0.795795 21.654672
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= 0.795795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774823 21.084020
2 0.783942 21.332140
3 0.795794 21.654648
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.603910915546891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4064 %
Double Excitation Contribution (+/-): 15.8487 % / 31.7448 %
||T1||/||T2|| : 1.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.186517 |
| 2 2 | 1 1 | 82 | | 0.210987 |
| 3 3 | 1 1 | 97 | | 0.210987 |
| 5 5 | 1 2 | 140 | | 0.603392 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.273078 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.246356 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.273078 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.246356 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.265735 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.265735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.144785
Printed all double excitations greater than 0.137976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9154 %
Double Excitation Contribution (+/-): 1.6316 % / 9.4530 %
||T1||/||T2|| : 2.8322
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 | 82 | | 0.517275 |
| 3 3 | 1 1 | 97 | | 0.517275 |
| 5 5 | 1 2 | 140 | | 0.427545 |
| 6 6 | 1 1 | 168 | | 0.249799 |
| 7 7 | 1 1 | 183 | | 0.249799 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.089155 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.078267 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.112059 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.089155 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.078267 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.112059 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.078236 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.109762 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.109762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188590
Printed all double excitations greater than 0.066587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4475 %
Double Excitation Contribution (+/-): 1.0660 % / 5.4865 %
||T1||/||T2|| : 3.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.513718 |
| 2 2 | 1 1 | 82 | | 0.371408 |
| 3 3 | 1 1 | 97 | | 0.371408 |
| 5 5 | 1 2 | 140 | | -0.559840 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.063657 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.056390 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.063657 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.056390 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.130879 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.072702 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.057283 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.057283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.193336
Printed all double excitations greater than 0.051196
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= 0.783942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775183 21.093798
2 0.784072 21.335687
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= 0.784072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775180 21.093708
2 0.784072 21.335672
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 -198.615633080038606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2180 %
Double Excitation Contribution (+/-): 15.2235 % / 30.5585 %
||T1||/||T2|| : 1.0882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.189972 |
| 2 2 | 1 1 | 82 | | 0.219168 |
| 3 3 | 1 1 | 97 | | 0.219168 |
| 5 5 | 1 2 | 140 | | 0.609631 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.267529 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.240771 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.267529 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.240771 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.259868 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.259868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.147266
Printed all double excitations greater than 0.135325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5267 %
Double Excitation Contribution (+/-): 1.7491 % / 9.7242 %
||T1||/||T2|| : 2.7777
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 | 82 | | 0.519538 |
| 3 3 | 1 1 | 97 | | 0.519538 |
| 5 5 | 1 2 | 140 | | 0.417953 |
| 6 6 | 1 1 | 168 | | 0.250705 |
| 7 7 | 1 1 | 183 | | 0.250705 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.089155 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.081720 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.115183 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.089155 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.081720 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.115183 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.076253 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.113133 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.113133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.188177
Printed all double excitations greater than 0.067745
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775443 21.100887
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775439 21.100769
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.624265615607158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.5782 %
Double Excitation Contribution (+/-): 14.7685 % / 29.6533 %
||T1||/||T2|| : 1.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.192679 |
| 2 2 | 1 1 | 82 | | 0.225186 |
| 3 3 | 1 1 | 97 | | 0.225186 |
| 5 5 | 1 2 | 140 | | 0.614155 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.263411 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.236418 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.263411 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.236418 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.255310 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.255310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.149102
Printed all double excitations greater than 0.133299
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.754689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0362939065 0.9876074344
2 0.4528217812 12.3219074681
3 0.7477772870 20.3480550602
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.363410721949066
@@ 2 2 -198.946882847209537
@@ 2 3 -198.651927341447788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7657 %
Double Excitation Contribution : 27.2343 %
||T1||/||T2|| : 1.6346
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 | 111 | | 0.848288 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.496401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170606
Printed all double excitations greater than 0.104373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0310 %
Double Excitation Contribution : 76.9690 %
||T1||/||T2|| : 0.5470
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 | 111 | | 0.461798 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.837987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.095981
Printed all double excitations greater than 0.175464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8437 %
Double Excitation Contribution : 17.1563 %
||T1||/||T2|| : 2.1974
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 | 46 | | 0.828932 |
| 5 6 | 2 1 | 112 | | 0.365557 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.218951 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.251115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182037
Printed all double excitations greater than 0.082840
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= 0.747777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036355 0.989263
2 0.453086 12.329095
3 0.747803 20.348742
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.651902079507352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7869 %
Double Excitation Contribution : 27.2131 %
||T1||/||T2|| : 1.6355
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 | 111 | | 0.848413 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.496193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170631
Printed all double excitations greater than 0.104332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0201 %
Double Excitation Contribution : 76.9799 %
||T1||/||T2|| : 0.5468
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 | 111 | | 0.461656 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.838017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.095958
Printed all double excitations greater than 0.175476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8847 %
Double Excitation Contribution : 17.1153 %
||T1||/||T2|| : 2.2006
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 | 46 | | 0.829121 |
| 5 6 | 2 1 | 112 | | 0.365684 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.218608 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.250752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182082
Printed all double excitations greater than 0.082741
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= 0.453086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038746 1.054325
2 0.463254 12.605776
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= 0.463254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038668 1.052201
2 0.462935 12.597107
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= 0.462935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038670 1.052266
2 0.462945 12.597385
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.936759218044045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5687 %
Double Excitation Contribution : 26.4313 %
||T1||/||T2|| : 1.6683
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 | 111 | | 0.852987 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.488478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.171544
Printed all double excitations greater than 0.102823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6059 %
Double Excitation Contribution : 77.3941 %
||T1||/||T2|| : 0.5405
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 | 111 | | 0.456175 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.839238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.095091
Printed all double excitations greater than 0.175948
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.038670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041615 1.132412
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.041615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041597 1.131909
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.358107744051097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4818 %
Double Excitation Contribution : 25.5182 %
||T1||/||T2|| : 1.7084
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 | 111 | | 0.858298 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.479302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.172606
Printed all double excitations greater than 0.101031
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.722199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0214149847 0.5827313756
2 0.3703477298 10.0776743657
3 0.7129504366 19.4003682526
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.378289643788065
@@ 2 2 -199.029356898698467
@@ 2 3 -198.686754191870278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6743 %
Double Excitation Contribution (+/-): 0.1314 % / 6.1943 %
||T1||/||T2|| : 3.8482
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 | 111 | | 0.960521 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.231747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.193571
Printed all double excitations greater than 0.050302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1419 %
Double Excitation Contribution (+/-): 2.4010 % / 54.4571 %
||T1||/||T2|| : 0.8711
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 | 47 | | -0.149418 |
| 5 6 | 1 1 | 111 | | 0.621655 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.709207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.131365
Printed all double excitations greater than 0.150809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1808 %
Double Excitation Contribution (+/-): 0.3372 % / 5.4820 %
||T1||/||T2|| : 4.0230
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 | 46 | | -0.816274 |
| 5 6 | 2 1 | 112 | | -0.510026 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.153353 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.089015 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.096345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194094
Printed all double excitations greater than 0.048246
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= 0.712950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021477 0.584422
2 0.370726 10.087954
3 0.712997 19.401628
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.686707902049733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6831 %
Double Excitation Contribution (+/-): 0.1314 % / 6.1855 %
||T1||/||T2|| : 3.8510
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 | 111 | | 0.960567 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.231566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.193580
Printed all double excitations greater than 0.050267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1243 %
Double Excitation Contribution (+/-): 2.4020 % / 54.4737 %
||T1||/||T2|| : 0.8708
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 | 47 | | -0.149596 |
| 5 6 | 1 1 | 111 | | 0.621444 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.709280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.131338
Printed all double excitations greater than 0.150832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2007 %
Double Excitation Contribution (+/-): 0.3367 % / 5.4626 %
||T1||/||T2|| : 4.0303
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 | 46 | | -0.816384 |
| 5 6 | 2 1 | 112 | | -0.510034 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.152990 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.088824 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.096183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048164
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= 0.370726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023560 0.641100
2 0.383164 10.426433
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= 0.383164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023488 0.639153
2 0.382759 10.415396
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= 0.382759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023490 0.639191
2 0.382771 10.415739
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -199.016933257719273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9540 %
Double Excitation Contribution (+/-): 0.1313 % / 5.9146 %
||T1||/||T2|| : 3.9421
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 | 111 | | 0.961988 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.225976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.193860
Printed all double excitations greater than 0.049177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.5447 %
Double Excitation Contribution (+/-): 2.4240 % / 55.0312 %
||T1||/||T2|| : 0.8605
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 | 47 | | -0.155520 |
| 5 6 | 1 1 | 111 | | 0.614325 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.711806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.130453
Printed all double excitations greater than 0.151599
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.023490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025389 0.690859
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.025389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025387 0.690816
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.374317591506838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1794 %
Double Excitation Contribution (+/-): 0.1313 % / 5.6893 %
||T1||/||T2|| : 4.0225
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 | 111 | | 0.963164 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.221210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048252
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.754689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0362939065 0.9876074344
2 0.4528217812 12.3219074681
3 0.7477772870 20.3480550602
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.363410721949066
@@ 3 2 -198.946882847209537
@@ 3 3 -198.651927341447788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7657 %
Double Excitation Contribution : 27.2343 %
||T1||/||T2|| : 1.6346
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 | 119 | | 0.848288 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.496401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170606
Printed all double excitations greater than 0.104373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0310 %
Double Excitation Contribution : 76.9690 %
||T1||/||T2|| : 0.5470
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 | 119 | | 0.461798 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.837987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.095981
Printed all double excitations greater than 0.175464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8437 %
Double Excitation Contribution : 17.1563 %
||T1||/||T2|| : 2.1974
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 | 54 | | 0.828932 |
| 5 7 | 2 1 | 120 | | 0.365557 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.218951 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.251115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182037
Printed all double excitations greater than 0.082840
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= 0.747777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036355 0.989263
2 0.453086 12.329095
3 0.747803 20.348742
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.651902079507352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7869 %
Double Excitation Contribution : 27.2131 %
||T1||/||T2|| : 1.6355
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 | 119 | | 0.848413 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.496193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170631
Printed all double excitations greater than 0.104332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0201 %
Double Excitation Contribution : 76.9799 %
||T1||/||T2|| : 0.5468
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 | 119 | | 0.461656 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.838017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.095958
Printed all double excitations greater than 0.175476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8847 %
Double Excitation Contribution : 17.1153 %
||T1||/||T2|| : 2.2006
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 | 54 | | 0.829121 |
| 5 7 | 2 1 | 120 | | 0.365684 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.218608 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.250752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182082
Printed all double excitations greater than 0.082741
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= 0.453086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038746 1.054325
2 0.463254 12.605776
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= 0.463254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038668 1.052201
2 0.462935 12.597107
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= 0.462935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038670 1.052266
2 0.462945 12.597385
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.936759218044074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5687 %
Double Excitation Contribution : 26.4313 %
||T1||/||T2|| : 1.6683
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 | 119 | | 0.852987 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.488478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.171544
Printed all double excitations greater than 0.102823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6059 %
Double Excitation Contribution : 77.3941 %
||T1||/||T2|| : 0.5405
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 | 119 | | 0.456175 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.839238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.095091
Printed all double excitations greater than 0.175948
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.038670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041615 1.132412
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.041615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041597 1.131909
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.358107744051125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4818 %
Double Excitation Contribution : 25.5182 %
||T1||/||T2|| : 1.7084
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 | 119 | | 0.858298 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.479302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.172606
Printed all double excitations greater than 0.101031
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.722199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0214149847 0.5827313756
2 0.3703477298 10.0776743657
3 0.7129504366 19.4003682526
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.378289643788065
@@ 3 2 -199.029356898698467
@@ 3 3 -198.686754191870278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6743 %
Double Excitation Contribution (+/-): 0.1314 % / 6.1943 %
||T1||/||T2|| : 3.8482
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 | 119 | | 0.960521 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.231747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.193571
Printed all double excitations greater than 0.050302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1419 %
Double Excitation Contribution (+/-): 2.4010 % / 54.4571 %
||T1||/||T2|| : 0.8711
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 | 55 | | -0.149418 |
| 5 7 | 1 1 | 119 | | 0.621655 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.709207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.131365
Printed all double excitations greater than 0.150809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1808 %
Double Excitation Contribution (+/-): 0.3372 % / 5.4820 %
||T1||/||T2|| : 4.0230
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 | 54 | | -0.816274 |
| 5 7 | 2 1 | 120 | | -0.510026 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.153353 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.089015 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.096345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194094
Printed all double excitations greater than 0.048246
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= 0.712950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021477 0.584422
2 0.370726 10.087954
3 0.712997 19.401628
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.686707902049733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6831 %
Double Excitation Contribution (+/-): 0.1314 % / 6.1855 %
||T1||/||T2|| : 3.8510
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 | 119 | | 0.960567 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.231566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.193580
Printed all double excitations greater than 0.050267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1243 %
Double Excitation Contribution (+/-): 2.4020 % / 54.4737 %
||T1||/||T2|| : 0.8708
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 | 55 | | -0.149596 |
| 5 7 | 1 1 | 119 | | 0.621444 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.709280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.131338
Printed all double excitations greater than 0.150832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2007 %
Double Excitation Contribution (+/-): 0.3367 % / 5.4626 %
||T1||/||T2|| : 4.0303
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 | 54 | | -0.816384 |
| 5 7 | 2 1 | 120 | | -0.510034 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.152990 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.088824 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.096183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048164
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= 0.370726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023560 0.641100
2 0.383164 10.426433
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= 0.383164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023488 0.639153
2 0.382759 10.415396
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= 0.382759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023490 0.639191
2 0.382771 10.415739
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -199.016933257719273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9540 %
Double Excitation Contribution (+/-): 0.1313 % / 5.9146 %
||T1||/||T2|| : 3.9421
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 | 119 | | 0.961988 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.225976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.193860
Printed all double excitations greater than 0.049177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.5447 %
Double Excitation Contribution (+/-): 2.4240 % / 55.0312 %
||T1||/||T2|| : 0.8605
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 | 55 | | -0.155520 |
| 5 7 | 1 1 | 119 | | 0.614325 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.711806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.130453
Printed all double excitations greater than 0.151599
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.023490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025389 0.690859
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.025389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025387 0.690816
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.374317591506838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1794 %
Double Excitation Contribution (+/-): 0.1313 % / 5.6893 %
||T1||/||T2|| : 4.0225
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 | 119 | | 0.963164 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.221210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048252
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 0.846159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0818218996 2.2264871457
2 0.4529196269 12.3245699851
3 0.7892855638 21.4775527276
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.317882728896990
@@ 4 2 -198.946785001508715
@@ 4 3 -198.610419064666218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0234 %
Double Excitation Contribution : 99.9766 %
||T1||/||T2|| : 0.0153
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 | 40 | | -0.006532 |
| 3 2 | 1 1 | 25 | | -0.006532 |
| 6 7 | 1 1 | 86 | | 0.006489 |
| 6 7 | 5 1 | 90 | | -0.003395 |
| 7 6 | 1 1 | 71 | | 0.006489 |
| 7 6 | 5 1 | 75 | | -0.003395 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.784858 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.602308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.003056
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0476 %
Double Excitation Contribution : 99.9524 %
||T1||/||T2|| : 0.0218
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 | 40 | | -0.011637 |
| 3 2 | 1 1 | 25 | | -0.011637 |
| 6 7 | 1 1 | 86 | | -0.007189 |
| 7 6 | 1 1 | 71 | | -0.007189 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.595107 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.775595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.004363
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1738 %
Double Excitation Contribution : 99.8262 %
||T1||/||T2|| : 0.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.026476 |
| 3 2 | 1 1 | 25 | | -0.026476 |
| 6 7 | 1 1 | 86 | | 0.011878 |
| 7 6 | 1 1 | 71 | | -0.011878 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.475443 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.475443 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494652 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.008339
Printed all double excitations greater than 0.199826
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= 0.789286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083758 2.279172
2 0.458454 12.475167
3 0.791526 21.538520
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= 0.791526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083683 2.277129
2 0.458241 12.469375
3 0.791439 21.536160
Converged root to diff. 0.000087 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.608265271086310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0237 %
Double Excitation Contribution : 99.9763 %
||T1||/||T2|| : 0.0154
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 | 40 | | -0.006609 |
| 3 2 | 1 1 | 25 | | -0.006609 |
| 6 7 | 1 1 | 86 | | 0.006556 |
| 6 7 | 5 1 | 90 | | -0.003394 |
| 7 6 | 1 1 | 71 | | 0.006556 |
| 7 6 | 5 1 | 75 | | -0.003394 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.784079 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.603254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.003081
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0503 %
Double Excitation Contribution : 99.9497 %
||T1||/||T2|| : 0.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.012006 |
| 3 2 | 1 1 | 25 | | -0.012006 |
| 6 7 | 1 1 | 86 | | -0.007451 |
| 7 6 | 1 1 | 71 | | -0.007451 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.595598 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.774436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.004484
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1918 %
Double Excitation Contribution : 99.8082 %
||T1||/||T2|| : 0.0438
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 | 40 | | 0.027896 |
| 3 2 | 1 1 | 25 | | -0.027896 |
| 6 7 | 1 1 | 86 | | 0.012366 |
| 7 6 | 1 1 | 71 | | -0.012366 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.475822 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.475822 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494096 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.008759
Printed all double excitations greater than 0.199808
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= 0.458241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093966 2.556936
2 0.485732 13.217441
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= 0.485732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093179 2.535540
2 0.483735 13.163098
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= 0.483735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093237 2.537103
2 0.483881 13.167084
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= 0.483881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093233 2.536989
2 0.483871 13.166789
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.915834028920500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
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 | 40 | | -0.006958 |
| 3 2 | 1 1 | 25 | | -0.006958 |
| 6 7 | 1 1 | 86 | | 0.006839 |
| 6 7 | 5 1 | 90 | | -0.003396 |
| 7 6 | 1 1 | 71 | | 0.006839 |
| 7 6 | 5 1 | 75 | | -0.003396 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.780603 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.607428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.003193
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0648 %
Double Excitation Contribution : 99.9352 %
||T1||/||T2|| : 0.0255
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 | 40 | | -0.013841 |
| 3 2 | 1 1 | 25 | | -0.013841 |
| 6 7 | 1 1 | 86 | | -0.008732 |
| 7 6 | 1 1 | 71 | | -0.008732 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.597577 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.769109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.005089
Printed all double excitations greater than 0.199935
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.093233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103551 2.817767
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103300 2.810929
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103306 2.811096
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 -199.296398746488819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
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 | 40 | | -0.007282 |
| 3 2 | 1 1 | 25 | | -0.007282 |
| 6 7 | 1 1 | 86 | | 0.007103 |
| 6 7 | 5 1 | 90 | | -0.003400 |
| 7 6 | 1 1 | 71 | | 0.007103 |
| 7 6 | 5 1 | 75 | | -0.003400 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.777656 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.610909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.003298
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.824194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0784549850 2.1348687395
2 0.3662642602 9.9665575064
3 0.7710923190 20.9824893538
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.321249643472754
@@ 4 2 -199.033440368265104
@@ 4 3 -198.628612309448243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0906 %
Double Excitation Contribution (+/-): 0.0700 % / 99.8394 %
||T1||/||T2|| : 0.0301
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 | 40 | | 0.012313 |
| 3 2 | 1 1 | 25 | | -0.012313 |
| 6 7 | 1 1 | 86 | | -0.013150 |
| 6 7 | 5 1 | 90 | | 0.007002 |
| 7 6 | 1 1 | 71 | | 0.013150 |
| 7 6 | 5 1 | 75 | | -0.007002 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.814511 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.560129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006018
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1387 %
Double Excitation Contribution (+/-): 0.0866 % / 99.7748 %
||T1||/||T2|| : 0.0373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.020044 |
| 3 2 | 1 1 | 25 | | -0.020043 |
| 6 7 | 1 1 | 86 | | 0.010538 |
| 7 6 | 1 1 | 71 | | -0.010538 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.552923 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.806230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.007448
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3537 %
Double Excitation Contribution (+/-): 1.9310 % / 97.7153 %
||T1||/||T2|| : 0.0596
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 | 40 | | 0.037821 |
| 3 2 | 1 1 | 25 | | -0.037813 |
| 6 7 | 1 1 | 86 | | 0.016388 |
| 7 6 | 1 1 | 71 | | -0.016382 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.464462 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.464460 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.491311 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.491311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.011894
Printed all double excitations greater than 0.199646
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= 0.771092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080330 2.185893
2 0.371557 10.110591
3 0.773182 21.039352
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= 0.773182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080258 2.183922
2 0.371354 10.105052
3 0.773101 21.037161
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.626603170085389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0919 %
Double Excitation Contribution (+/-): 0.0697 % / 99.8384 %
||T1||/||T2|| : 0.0303
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 | 40 | | 0.012449 |
| 3 2 | 1 1 | 25 | | -0.012449 |
| 6 7 | 1 1 | 86 | | -0.013273 |
| 6 7 | 5 1 | 90 | | 0.006997 |
| 7 6 | 1 1 | 71 | | 0.013273 |
| 7 6 | 5 1 | 75 | | -0.006997 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.813132 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.562049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006063
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1457 %
Double Excitation Contribution (+/-): 0.0866 % / 99.7677 %
||T1||/||T2|| : 0.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.020608 |
| 3 2 | 1 1 | 25 | | -0.020608 |
| 6 7 | 1 1 | 86 | | 0.010963 |
| 7 6 | 1 1 | 71 | | -0.010963 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.554413 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.804481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.007633
Printed all double excitations greater than 0.199854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3765 %
Double Excitation Contribution (+/-): 1.8927 % / 97.7308 %
||T1||/||T2|| : 0.0615
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 | 40 | | 0.039097 |
| 3 2 | 1 1 | 25 | | -0.039094 |
| 6 7 | 1 1 | 86 | | 0.016821 |
| 7 6 | 1 1 | 71 | | -0.016822 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.464936 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.464936 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.490722 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.490723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.012273
Printed all double excitations greater than 0.199623
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= 0.371354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092825 2.525903
2 0.404514 11.007391
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= 0.404514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091882 2.500247
2 0.402158 10.943276
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= 0.402158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091950 2.502079
2 0.402327 10.947879
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= 0.402327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091945 2.501948
2 0.402315 10.947546
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.997389708603492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0998 %
Double Excitation Contribution (+/-): 0.0681 % / 99.8321 %
||T1||/||T2|| : 0.0316
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 | 40 | | 0.013220 |
| 3 2 | 1 1 | 25 | | -0.013220 |
| 6 7 | 1 1 | 86 | | -0.013959 |
| 6 7 | 5 1 | 90 | | 0.006975 |
| 7 6 | 1 1 | 71 | | 0.013959 |
| 7 6 | 5 1 | 75 | | -0.006975 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.805560 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.572409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.006319
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1928 %
Double Excitation Contribution (+/-): 0.0871 % / 99.7201 %
||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 3 | 1 1 | 40 | | 0.024076 |
| 3 2 | 1 1 | 25 | | -0.024076 |
| 6 7 | 1 1 | 86 | | 0.013527 |
| 7 6 | 1 1 | 71 | | -0.013527 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.562108 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.794605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.008782
Printed all double excitations greater than 0.199807
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100233 2.727479
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100026 2.721838
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100031 2.721979
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.299673751628319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1050 %
Double Excitation Contribution (+/-): 0.0672 % / 99.8279 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.013702 |
| 3 2 | 1 1 | 25 | | -0.013702 |
| 6 7 | 1 1 | 86 | | -0.014380 |
| 6 7 | 5 1 | 90 | | 0.006969 |
| 7 6 | 1 1 | 71 | | 0.014380 |
| 7 6 | 5 1 | 75 | | -0.006969 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.801375 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.577995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.006479
Printed all double excitations greater than 0.199895
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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= 0.760669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3963675306 10.7857091630
2 0.4542194320 12.3599394802
3 0.5415500539 14.7363265856
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.003337097872901
@@ 5 2 -198.945485196438057
@@ 5 3 -198.858154574555869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7000 %
Double Excitation Contribution : 16.3000 %
||T1||/||T2|| : 2.2660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.880026 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.243462 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.243462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.182975
Printed all double excitations greater than 0.080747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0514 %
Double Excitation Contribution : 99.9486 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.011754 |
| 3 7 | 1 1 | 184 | | 0.011754 |
| 6 2 | 1 1 | 85 | | -0.008146 |
| 7 3 | 1 1 | 100 | | 0.008146 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.690379 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.690379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.004536
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5283 %
Double Excitation Contribution : 87.4717 %
||T1||/||T2|| : 0.3785
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 | | 0.097899 |
| 5 1 | 1 3 | 57 | | 0.328911 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.631444 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.631444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.070791
Printed all double excitations greater than 0.187053
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= 0.541550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404515 11.007416
2 0.472850 12.866908
3 0.556944 15.155209
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= 0.556944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404007 10.993581
2 0.471650 12.834242
3 0.555949 15.128147
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= 0.555949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404036 10.994387
2 0.471729 12.836388
3 0.556014 15.129909
Converged root to diff. -0.000065 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.843690704384784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6920 %
Double Excitation Contribution : 15.3080 %
||T1||/||T2|| : 2.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.881996 |
+-----------------------------------------------------------------------------+
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.081687 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.231201 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.231201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.184056
Printed all double excitations greater than 0.078251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0617 %
Double Excitation Contribution : 99.9383 %
||T1||/||T2|| : 0.0248
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 | 169 | | -0.013156 |
| 3 7 | 1 1 | 184 | | 0.013156 |
| 6 2 | 1 1 | 85 | | -0.008919 |
| 7 3 | 1 1 | 100 | | 0.008919 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688935 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.004966
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2038 %
Double Excitation Contribution : 88.7962 %
||T1||/||T2|| : 0.3552
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 | | 0.101566 |
| 5 1 | 1 3 | 57 | | 0.307068 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.635305 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.635305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.066944
Printed all double excitations greater than 0.188464
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= 0.471729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406728 11.067634
2 0.478119 13.010284
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= 0.478119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406531 11.062266
2 0.477649 12.997483
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= 0.477649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406544 11.062615
2 0.477684 12.998438
Converged root to diff. -0.000035 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.922020793586341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0067 %
Double Excitation Contribution : 14.9933 %
||T1||/||T2|| : 2.3811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.882537 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.078837 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.082844 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.227149 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.227149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.184398
Printed all double excitations greater than 0.077442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0655 %
Double Excitation Contribution : 99.9345 %
||T1||/||T2|| : 0.0256
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 | 169 | | -0.013647 |
| 3 7 | 1 1 | 184 | | 0.013647 |
| 6 2 | 1 1 | 85 | | -0.009193 |
| 7 3 | 1 1 | 100 | | 0.009193 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688435 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.005118
Printed all double excitations greater than 0.199934
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408656 11.120083
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408595 11.118434
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.991109685836818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2642 %
Double Excitation Contribution : 14.7358 %
||T1||/||T2|| : 2.4054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.882947 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.079631 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.083802 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.223779 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.223779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.184677
Printed all double excitations greater than 0.076775
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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= 0.241947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0519140844 1.4126540964
2 0.1055635368 2.8725299594
3 0.1065418746 2.8991518841
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.347790544059677
@@ 5 2 -199.294141091620418
@@ 5 3 -199.293162753857359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4534 %
Double Excitation Contribution (+/-): 0.1099 % / 0.4367 %
||T1||/||T2|| : 13.4893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.988297 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003110 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008499 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007189 |
| 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010886 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008292 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.005021 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005940 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005800 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007781 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003721 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007781 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003721 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.003070 |
| 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.008914 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004131 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005600 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004409 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004409 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006570 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003563 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010212 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011811 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005395 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004320 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005244 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003952 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002974 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003274 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003146 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002961 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003041 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003390 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004289 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003943 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006973 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003238 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003943 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006973 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003238 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003041 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003390 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004289 |
| 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.003844 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010370 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005483 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003146 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003599 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004616 |
| 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003065 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003103 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003858 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003337 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005483 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003599 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004616 |
| 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003065 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003103 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003858 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003146 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003337 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003745 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003273 |
| 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002959 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003627 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004564 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005930 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003949 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004931 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003678 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004695 |
| 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003326 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003064 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003812 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003936 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003429 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006766 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004564 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005930 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003949 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004931 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003678 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004695 |
| 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003326 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003627 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003064 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003812 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003429 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006766 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003936 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007656 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003215 |
| 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003109 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004589 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003493 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009018 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003960 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003351 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003207 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013882 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003676 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003783 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007656 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003215 |
| 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003109 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004589 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003493 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009018 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003960 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003351 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003207 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013882 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003676 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1125 %
Double Excitation Contribution (+/-): 0.0660 % / 99.8215 %
||T1||/||T2|| : 0.0336
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 | 169 | | 0.017004 |
| 3 7 | 1 1 | 184 | | -0.017004 |
| 6 2 | 1 1 | 85 | | -0.012003 |
| 7 3 | 1 1 | 100 | | 0.012003 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.698978 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006710
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 2.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6803 %
Double Excitation Contribution (+/-): 0.0658 % / 99.2539 %
||T1||/||T2|| : 0.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.074705 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696966 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.016496
Printed all double excitations greater than 0.199319
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= 0.106542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052051 1.416392
2 0.108889 2.963030
3 0.109857 2.989372
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= 0.109857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052049 1.416329
2 0.108810 2.960877
3 0.109779 2.987226
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.289926095298000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4588 %
Double Excitation Contribution (+/-): 0.1096 % / 0.4316 %
||T1||/||T2|| : 13.5562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.988311 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003108 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008475 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007169 |
| 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010863 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008282 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.005013 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005936 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005798 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007779 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003727 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007779 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003727 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.003070 |
| 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.008904 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004123 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005588 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004396 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004396 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006560 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003558 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010184 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011796 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005389 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004317 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005241 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003950 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002966 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003269 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003142 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002959 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003020 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003380 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004277 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003945 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006959 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003232 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003945 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006959 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003232 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003020 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003380 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004277 |
| 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.003850 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010352 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005491 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003148 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003586 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004618 |
| 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003072 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003098 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003864 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005491 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003586 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004618 |
| 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003072 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003098 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003864 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003148 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003748 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003278 |
| 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002956 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003627 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004542 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005929 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003937 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004938 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003670 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004702 |
| 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003322 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003063 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003812 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003929 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003426 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006749 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004542 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005929 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003937 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004938 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003670 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004702 |
| 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003322 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003627 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003063 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003812 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003426 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006749 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003929 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007637 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003213 |
| 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003108 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004577 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003486 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008996 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003958 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003342 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003201 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013095 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003595 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003781 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007637 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003213 |
| 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003108 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004577 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003486 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008996 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003958 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003342 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003201 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013095 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003595 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1151 %
Double Excitation Contribution (+/-): 0.0656 % / 99.8193 %
||T1||/||T2|| : 0.0339
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 | 169 | | 0.017268 |
| 3 7 | 1 1 | 184 | | -0.017268 |
| 6 2 | 1 1 | 85 | | -0.012147 |
| 7 3 | 1 1 | 100 | | 0.012147 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.698938 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006786
Printed all double excitations greater than 0.199885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 2.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6266 %
Double Excitation Contribution (+/-): 0.0654 % / 99.3080 %
||T1||/||T2|| : 0.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.016561 |
| 3 7 | 1 1 | 184 | | -0.016561 |
| 5 1 | 1 3 | 57 | | -0.070889 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.697124 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.015832
Printed all double excitations greater than 0.199372
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= 0.108810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052050 1.416348
2 0.108835 2.961557
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.290869397037739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4588 %
Double Excitation Contribution (+/-): 0.1096 % / 0.4316 %
||T1||/||T2|| : 13.5562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.988311 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003108 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008475 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007169 |
| 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010863 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008282 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.005013 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005936 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005798 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007779 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003727 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007779 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003727 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.003070 |
| 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.008904 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004123 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005588 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004396 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004396 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006560 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003558 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010184 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011796 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005389 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004317 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005241 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003950 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002966 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003269 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003142 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002959 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003020 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003380 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004277 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003945 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006959 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003232 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003945 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006959 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003232 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003020 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003380 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004277 |
| 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.003850 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010352 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005491 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003148 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003586 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004618 |
| 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003072 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003098 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003864 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005491 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003586 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004618 |
| 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003072 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003098 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003864 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003148 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003748 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003278 |
| 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002956 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003627 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004542 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005929 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003937 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004938 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003670 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004702 |
| 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003322 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003063 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003812 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003929 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003426 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006749 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004542 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005929 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003937 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004938 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003670 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004702 |
| 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003322 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003627 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003063 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003812 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003426 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006749 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003929 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007637 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003213 |
| 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003108 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004577 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003486 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008996 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003958 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003342 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003201 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013095 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003595 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003781 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007637 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003213 |
| 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003108 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004577 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003486 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008996 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003958 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003342 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003201 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013095 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003595 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1151 %
Double Excitation Contribution (+/-): 0.0656 % / 99.8193 %
||T1||/||T2|| : 0.0339
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 | 169 | | 0.017268 |
| 3 7 | 1 1 | 184 | | -0.017268 |
| 6 2 | 1 1 | 85 | | -0.012147 |
| 7 3 | 1 1 | 100 | | 0.012147 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.698938 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006786
Printed all double excitations greater than 0.199885
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.052050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052103 1.417781
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.347602126692180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4593 %
Double Excitation Contribution (+/-): 0.1095 % / 0.4312 %
||T1||/||T2|| : 13.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.988312 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003108 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008468 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007163 |
| 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010857 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008279 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.005010 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005935 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005797 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007776 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003727 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007776 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003727 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.003070 |
| 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.008900 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004121 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005580 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004390 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004390 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006555 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003556 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010177 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011791 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005387 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004316 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005240 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003949 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002962 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003266 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003139 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002956 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003013 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003377 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004272 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003944 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006957 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003232 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003944 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006957 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003232 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003013 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003377 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004272 |
| 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.003851 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010344 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005489 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003149 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003582 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004618 |
| 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003075 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003097 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003866 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005489 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003582 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004618 |
| 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003075 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003097 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003866 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003149 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003748 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003279 |
| 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002955 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003627 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004535 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005927 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003933 |
| 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004940 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003669 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004704 |
| 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003320 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003062 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003812 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003929 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003423 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006746 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004535 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005927 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003933 |
| 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004940 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003669 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004704 |
| 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003320 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003627 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003062 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003812 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003423 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006746 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003929 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007628 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003212 |
| 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003108 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004575 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003485 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008984 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003958 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003339 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003200 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013074 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003585 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003778 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007628 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003212 |
| 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003108 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004575 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003485 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008984 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003958 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003339 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003200 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013074 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003585 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002941
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.717844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0517131987 1.4071877185
2 0.4339881451 11.8094181602
3 0.7141193931 19.4321771772
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.347991429755922
@@ 6 2 -198.965716483308199
@@ 6 3 -198.685585235362424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3442 %
Double Excitation Contribution : 36.6558 %
||T1||/||T2|| : 1.3146
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 | 46 | | 0.791393 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.583241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.159178
Printed all double excitations greater than 0.121088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9432 %
Double Excitation Contribution : 68.0568 %
||T1||/||T2|| : 0.6851
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 | 46 | | 0.548813 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.780368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.113037
Printed all double excitations greater than 0.164993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7538 %
Double Excitation Contribution : 12.2462 %
||T1||/||T2|| : 2.6769
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 | 112 | | 0.907700 |
| 5 2 | 2 1 | 47 | | 0.195941 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.219419 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.144669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.187354
Printed all double excitations greater than 0.069989
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= 0.714119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051757 1.408388
2 0.434119 11.812986
3 0.714126 19.432364
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 -198.685578352512749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3604 %
Double Excitation Contribution : 36.6396 %
||T1||/||T2|| : 1.3150
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 | 46 | | 0.791495 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.583105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.159198
Printed all double excitations greater than 0.121061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9331 %
Double Excitation Contribution : 68.0669 %
||T1||/||T2|| : 0.6849
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 | 46 | | 0.548712 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.780419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.113019
Printed all double excitations greater than 0.165005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7601 %
Double Excitation Contribution : 12.2399 %
||T1||/||T2|| : 2.6777
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 | 112 | | 0.907742 |
| 5 2 | 2 1 | 47 | | 0.195907 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.219338 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.144648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.187361
Printed all double excitations greater than 0.069971
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= 0.434119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054744 1.489666
2 0.443209 12.060330
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= 0.443209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054653 1.487178
2 0.442940 12.053007
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= 0.442940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054656 1.487252
2 0.442948 12.053228
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.956756630771878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.4411 %
Double Excitation Contribution : 35.5589 %
||T1||/||T2|| : 1.3462
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 | 46 | | 0.798273 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.573891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.160550
Printed all double excitations greater than 0.119263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2809 %
Double Excitation Contribution : 68.7191 %
||T1||/||T2|| : 0.6747
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 | 46 | | 0.541996 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.783437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.111859
Printed all double excitations greater than 0.165794
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058193 1.583522
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.058193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058162 1.582673
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.341542462607208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6603 %
Double Excitation Contribution : 34.3397 %
||T1||/||T2|| : 1.3828
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 | 46 | | 0.805847 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.563313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.162062
Printed all double excitations greater than 0.117200
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.697570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0503502885 1.3701010450
2 0.3430730085 9.3354914465
3 0.6929928180 18.8572938264
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.349354339972365
@@ 6 2 -199.056631619951276
@@ 6 3 -198.706711810415811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8671 %
Double Excitation Contribution (+/-): 0.1051 % / 10.0277 %
||T1||/||T2|| : 2.9781
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 | 46 | | 0.941185 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.303867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189597
Printed all double excitations greater than 0.063664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9395 %
Double Excitation Contribution (+/-): 1.5756 % / 40.4849 %
||T1||/||T2|| : 1.1737
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 | 46 | | 0.731507 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.604346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.152236
Printed all double excitations greater than 0.129708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9025 %
Double Excitation Contribution (+/-): 0.4690 % / 3.6285 %
||T1||/||T2|| : 4.8379
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 | 112 | | 0.923306 |
| 5 2 | 2 1 | 47 | | 0.300522 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.100925 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.066177 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.099556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195860
Printed all double excitations greater than 0.040485
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= 0.692993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050396 1.371348
2 0.343252 9.340360
3 0.692997 18.857414
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.706707391217009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8766 %
Double Excitation Contribution (+/-): 0.1051 % / 10.0182 %
||T1||/||T2|| : 2.9796
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 | 46 | | 0.941235 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.303715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189607
Printed all double excitations greater than 0.063634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9216 %
Double Excitation Contribution (+/-): 1.5762 % / 40.5022 %
||T1||/||T2|| : 1.1733
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 | 46 | | 0.731359 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.604471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.152213
Printed all double excitations greater than 0.129736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9047 %
Double Excitation Contribution (+/-): 0.4686 % / 3.6267 %
||T1||/||T2|| : 4.8392
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 | 112 | | 0.923336 |
| 5 2 | 2 1 | 47 | | 0.300470 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.100883 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.066168 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.099535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040474
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= 0.343252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053388 1.452756
2 0.355416 9.671353
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= 0.355416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053291 1.450112
2 0.355038 9.661071
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= 0.355038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053293 1.450166
2 0.355049 9.661377
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -199.044655551328134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4748 %
Double Excitation Contribution (+/-): 0.1047 % / 9.4205 %
||T1||/||T2|| : 3.0820
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 | 46 | | 0.944436 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.293951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.190237
Printed all double excitations greater than 0.061726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.8499 %
Double Excitation Contribution (+/-): 1.6006 % / 41.5494 %
||T1||/||T2|| : 1.1478
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 | 113 | | -0.153159 |
| 5 2 | 1 1 | 46 | | 0.721888 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.611664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.150798
Printed all double excitations greater than 0.131377
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055510 1.510496
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055508 1.510456
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.344196392382685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8803 %
Double Excitation Contribution (+/-): 0.1045 % / 9.0152 %
||T1||/||T2|| : 3.1568
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 | 46 | | 0.946592 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.287140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.190662
Printed all double excitations greater than 0.060398
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.717844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0517131987 1.4071877185
2 0.4339881451 11.8094181602
3 0.7141193931 19.4321771772
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.347991429755922
@@ 7 2 -198.965716483308199
@@ 7 3 -198.685585235362424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3442 %
Double Excitation Contribution : 36.6558 %
||T1||/||T2|| : 1.3146
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 | 54 | | 0.791393 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.583241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.159178
Printed all double excitations greater than 0.121088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9432 %
Double Excitation Contribution : 68.0568 %
||T1||/||T2|| : 0.6851
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 | 54 | | 0.548813 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.780368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.113037
Printed all double excitations greater than 0.164993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7538 %
Double Excitation Contribution : 12.2462 %
||T1||/||T2|| : 2.6769
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 | 120 | | 0.907700 |
| 5 3 | 2 1 | 55 | | 0.195941 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.219419 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.144669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.187354
Printed all double excitations greater than 0.069989
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= 0.714119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051757 1.408388
2 0.434119 11.812986
3 0.714126 19.432364
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 -198.685578352512749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3604 %
Double Excitation Contribution : 36.6396 %
||T1||/||T2|| : 1.3150
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 | 54 | | 0.791495 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.583105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.159198
Printed all double excitations greater than 0.121061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9331 %
Double Excitation Contribution : 68.0669 %
||T1||/||T2|| : 0.6849
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 | 54 | | 0.548712 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.780419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.113019
Printed all double excitations greater than 0.165005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7601 %
Double Excitation Contribution : 12.2399 %
||T1||/||T2|| : 2.6777
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 | 120 | | 0.907742 |
| 5 3 | 2 1 | 55 | | 0.195907 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.219338 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.144648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.187361
Printed all double excitations greater than 0.069971
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= 0.434119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054744 1.489666
2 0.443209 12.060330
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= 0.443209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054653 1.487178
2 0.442940 12.053007
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= 0.442940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054656 1.487252
2 0.442948 12.053228
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.956756630771878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.4411 %
Double Excitation Contribution : 35.5589 %
||T1||/||T2|| : 1.3462
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 | 54 | | 0.798273 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.573891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.160550
Printed all double excitations greater than 0.119263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2809 %
Double Excitation Contribution : 68.7191 %
||T1||/||T2|| : 0.6747
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 | 54 | | 0.541996 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.783437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.111859
Printed all double excitations greater than 0.165794
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058193 1.583522
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.058193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058162 1.582673
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.341542462607208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6603 %
Double Excitation Contribution : 34.3397 %
||T1||/||T2|| : 1.3828
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 | 54 | | 0.805847 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.563313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.162062
Printed all double excitations greater than 0.117200
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.697570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0503502885 1.3701010450
2 0.3430730085 9.3354914465
3 0.6929928180 18.8572938264
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.349354339972365
@@ 7 2 -199.056631619951304
@@ 7 3 -198.706711810415840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8671 %
Double Excitation Contribution (+/-): 0.1051 % / 10.0277 %
||T1||/||T2|| : 2.9781
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 | 54 | | 0.941185 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.303867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189597
Printed all double excitations greater than 0.063664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9395 %
Double Excitation Contribution (+/-): 1.5756 % / 40.4849 %
||T1||/||T2|| : 1.1737
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 | 54 | | 0.731507 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.604346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.152236
Printed all double excitations greater than 0.129708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9025 %
Double Excitation Contribution (+/-): 0.4690 % / 3.6285 %
||T1||/||T2|| : 4.8379
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 | 120 | | 0.923306 |
| 5 3 | 2 1 | 55 | | 0.300522 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.100925 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.066177 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.099556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195860
Printed all double excitations greater than 0.040485
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= 0.692993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050396 1.371348
2 0.343252 9.340360
3 0.692997 18.857414
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.706707391217037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8766 %
Double Excitation Contribution (+/-): 0.1051 % / 10.0182 %
||T1||/||T2|| : 2.9796
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 | 54 | | 0.941235 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.303715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189607
Printed all double excitations greater than 0.063634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9216 %
Double Excitation Contribution (+/-): 1.5762 % / 40.5022 %
||T1||/||T2|| : 1.1733
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 | 54 | | 0.731359 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.604471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.152213
Printed all double excitations greater than 0.129736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9047 %
Double Excitation Contribution (+/-): 0.4686 % / 3.6267 %
||T1||/||T2|| : 4.8392
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 | 120 | | 0.923336 |
| 5 3 | 2 1 | 55 | | 0.300470 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.100883 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.066168 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.099535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040474
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= 0.343252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053388 1.452756
2 0.355416 9.671353
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= 0.355416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053291 1.450112
2 0.355038 9.661071
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= 0.355038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053293 1.450166
2 0.355049 9.661377
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -199.044655551328134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4748 %
Double Excitation Contribution (+/-): 0.1047 % / 9.4205 %
||T1||/||T2|| : 3.0820
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 | 54 | | 0.944436 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.293951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.190237
Printed all double excitations greater than 0.061726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.8499 %
Double Excitation Contribution (+/-): 1.6006 % / 41.5494 %
||T1||/||T2|| : 1.1478
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 | 121 | | -0.153159 |
| 5 3 | 1 1 | 54 | | 0.721888 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.611664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.150798
Printed all double excitations greater than 0.131377
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055510 1.510496
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055508 1.510456
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.344196392382713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8803 %
Double Excitation Contribution (+/-): 0.1045 % / 9.0152 %
||T1||/||T2|| : 3.1568
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 | 54 | | 0.946592 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.287140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.190662
Printed all double excitations greater than 0.060398
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 0.811743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0879684209 2.3937424982
2 0.4493352108 12.2270330614
3 0.7851558598 21.3651777661
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.311736207602081
@@ 8 2 -198.950369417609068
@@ 8 3 -198.614548768639906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0249 %
Double Excitation Contribution : 99.9751 %
||T1||/||T2|| : 0.0158
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 | 86 | | -0.007782 |
| 3 6 | 1 1 | 71 | | 0.007782 |
| 6 3 | 1 1 | 40 | | 0.005650 |
| 7 2 | 1 1 | 25 | | -0.005650 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699688 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.003153
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0489 %
Double Excitation Contribution : 99.9511 %
||T1||/||T2|| : 0.0221
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 | 86 | | 0.011378 |
| 3 6 | 1 1 | 71 | | 0.011378 |
| 6 3 | 1 1 | 40 | | 0.007931 |
| 7 2 | 1 1 | 25 | | 0.007931 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690780 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.004421
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7071 %
Double Excitation Contribution : 99.2929 %
||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 7 | 1 1 | 86 | | -0.057358 |
| 3 6 | 1 1 | 71 | | -0.057367 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.401396 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.553265 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.401392 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.553272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.016818
Printed all double excitations greater than 0.199292
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= 0.785156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088836 2.417340
2 0.451907 12.297005
3 0.786263 21.395298
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= 0.786263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088800 2.416365
2 0.451800 12.294097
3 0.786217 21.394050
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.613487743094169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
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 | 86 | | -0.007821 |
| 3 6 | 1 1 | 71 | | 0.007821 |
| 6 3 | 1 1 | 40 | | 0.005673 |
| 7 2 | 1 1 | 25 | | -0.005673 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699677 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.003164
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0502 %
Double Excitation Contribution : 99.9498 %
||T1||/||T2|| : 0.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.011576 |
| 3 6 | 1 1 | 71 | | 0.011576 |
| 6 3 | 1 1 | 40 | | 0.008041 |
| 7 2 | 1 1 | 25 | | 0.008041 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690569 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.004481
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7814 %
Double Excitation Contribution : 99.2186 %
||T1||/||T2|| : 0.0887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.060353 |
| 3 6 | 1 1 | 71 | | -0.060352 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.402226 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.552262 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.402227 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.552260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.017680
Printed all double excitations greater than 0.199217
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= 0.451800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098804 2.688584
2 0.479572 13.049807
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= 0.479572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098031 2.667567
2 0.477542 12.994571
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= 0.477542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098088 2.669112
2 0.477692 12.998649
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= 0.477692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098084 2.668998
2 0.477680 12.998345
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.922024234867251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
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 | 86 | | -0.008255 |
| 3 6 | 1 1 | 71 | | 0.008255 |
| 6 3 | 1 1 | 40 | | 0.005891 |
| 7 2 | 1 1 | 25 | | -0.005891 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699553 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.003285
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0655 %
Double Excitation Contribution : 99.9345 %
||T1||/||T2|| : 0.0256
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 | 86 | | 0.013651 |
| 3 6 | 1 1 | 71 | | 0.013651 |
| 6 3 | 1 1 | 40 | | 0.009191 |
| 7 2 | 1 1 | 25 | | 0.009191 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688434 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.688434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.005119
Printed all double excitations greater than 0.199934
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107882 2.935617
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107648 2.929243
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107653 2.929396
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.292051309688020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0289 %
Double Excitation Contribution : 99.9711 %
||T1||/||T2|| : 0.0170
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 | 86 | | -0.008659 |
| 3 6 | 1 1 | 71 | | 0.008659 |
| 6 3 | 1 1 | 40 | | 0.006111 |
| 7 2 | 1 1 | 25 | | -0.006111 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699447 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.003401
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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
3 7.89992919D-01 3.77944949D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.08979077
2 0.35941239
3 0.78999292
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.779449D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.794104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0897908029 2.4433320357
2 0.3594123889 9.7801086044
3 0.7671403682 20.8749513032
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.309913825575165
@@ 8 2 -199.040292239546829
@@ 8 3 -198.632564260211325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0998 %
Double Excitation Contribution (+/-): 0.0682 % / 99.8320 %
||T1||/||T2|| : 0.0316
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 | 86 | | -0.015613 |
| 3 6 | 1 1 | 71 | | -0.015613 |
| 6 3 | 1 1 | 40 | | 0.011278 |
| 7 2 | 1 1 | 25 | | 0.011278 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.699194 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.699194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.006317
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1322 %
Double Excitation Contribution (+/-): 0.0882 % / 99.7796 %
||T1||/||T2|| : 0.0364
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 | 86 | | -0.017610 |
| 3 6 | 1 1 | 71 | | 0.017610 |
| 6 3 | 1 1 | 40 | | -0.012940 |
| 7 2 | 1 1 | 25 | | 0.012940 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690787 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.007272
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8492 %
Double Excitation Contribution (+/-): 1.3041 % / 95.8467 %
||T1||/||T2|| : 0.1713
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 | 86 | | -0.113799 |
| 3 6 | 1 1 | 71 | | -0.113799 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.395433 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.540804 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.395433 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.540804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.033759
Printed all double excitations greater than 0.197130
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= 0.767140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090660 2.466974
2 0.362127 9.853967
3 0.768252 20.905193
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= 0.768252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090624 2.466010
2 0.362015 9.850939
3 0.768208 20.903993
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.631496990640670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1005 %
Double Excitation Contribution (+/-): 0.0681 % / 99.8314 %
||T1||/||T2|| : 0.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.015700 |
| 3 6 | 1 1 | 71 | | -0.015700 |
| 6 3 | 1 1 | 40 | | 0.011319 |
| 7 2 | 1 1 | 25 | | 0.011319 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.699183 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.699183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.006341
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1358 %
Double Excitation Contribution (+/-): 0.0882 % / 99.7760 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.017933 |
| 3 6 | 1 1 | 71 | | 0.017933 |
| 6 3 | 1 1 | 40 | | -0.013133 |
| 7 2 | 1 1 | 25 | | 0.013133 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690564 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.007370
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1103 %
Double Excitation Contribution (+/-): 1.2928 % / 95.5968 %
||T1||/||T2|| : 0.1792
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 | 86 | | -0.118960 |
| 3 6 | 1 1 | 71 | | -0.118960 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.395730 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.539356 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.395730 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.539356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.035272
Printed all double excitations greater than 0.196865
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= 0.362015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102457 2.787988
2 0.396137 10.779434
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= 0.396137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101545 2.763175
2 0.393676 10.712479
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= 0.393676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101611 2.764972
2 0.393856 10.717358
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= 0.393856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101606 2.764841
2 0.393843 10.717000
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -199.005862127023789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1096 %
Double Excitation Contribution (+/-): 0.0664 % / 99.8240 %
||T1||/||T2|| : 0.0331
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 | 86 | | -0.016692 |
| 3 6 | 1 1 | 71 | | -0.016692 |
| 6 3 | 1 1 | 40 | | 0.011837 |
| 7 2 | 1 1 | 25 | | 0.011837 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.699027 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.699027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.006620
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1834 %
Double Excitation Contribution (+/-): 0.0888 % / 99.7278 %
||T1||/||T2|| : 0.0429
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 | 86 | | -0.021821 |
| 3 6 | 1 1 | 71 | | 0.021821 |
| 6 3 | 1 1 | 40 | | -0.015415 |
| 7 2 | 1 1 | 25 | | 0.015415 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687914 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.008564
Printed all double excitations greater than 0.199817
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109007 2.966232
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108831 2.961432
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108835 2.961547
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.290869791321541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1152 %
Double Excitation Contribution (+/-): 0.0656 % / 99.8192 %
||T1||/||T2|| : 0.0340
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 | 86 | | -0.017279 |
| 3 6 | 1 1 | 71 | | -0.017279 |
| 6 3 | 1 1 | 40 | | 0.012151 |
| 7 2 | 1 1 | 25 | | 0.012151 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698936 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006789
Printed all double excitations greater than 0.199885
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6622461580
Total MP2 energy: -199.3615699565
Total CC2 energy: -199.3819260685
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7906147 | 21.51372 | 173519.871 | 88.64 |
| ^1Ag | 2 | 0.7975621 | 21.70277 | 175044.655 | 80.42 |
| ^1Ag | 3 | 0.8229891 | 22.39467 | 180625.219 | 75.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7616029 | 20.72427 | 167152.507 | 96.21 |
| ^3Ag | 2 | 0.7807925 | 21.24644 | 171364.145 | 95.23 |
| ^3Ag | 3 | 0.8094010 | 22.02492 | 177642.974 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0636487 | 1.73197 | 13969.269 | 90.92 |
| ^1B3u | 2 | 0.6904575 | 18.78830 | 151537.901 | 86.16 |
| ^1B3u | 3 | 0.7418388 | 20.18646 | 162814.803 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0335083 | 0.91181 | 7354.221 | 97.78 |
| ^3B3u | 2 | 0.6801538 | 18.50793 | 149276.503 | 94.64 |
| ^3B3u | 3 | 0.7227320 | 19.66654 | 158621.334 | 96.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0636487 | 1.73197 | 13969.269 | 90.92 |
| ^1B2u | 2 | 0.6904575 | 18.78830 | 151537.901 | 86.16 |
| ^1B2u | 3 | 0.7418388 | 20.18646 | 162814.803 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0335083 | 0.91181 | 7354.221 | 97.78 |
| ^3B2u | 2 | 0.6801538 | 18.50793 | 149276.503 | 94.64 |
| ^3B2u | 3 | 0.7227320 | 19.66654 | 158621.334 | 96.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7906156 | 21.51374 | 173520.056 | 88.11 |
| ^1B1g | 2 | 0.7913592 | 21.53398 | 173683.265 | 88.35 |
| ^1B1g | 3 | 0.8864379 | 24.12120 | 194550.631 | 91.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7807926 | 21.24645 | 171364.167 | 95.23 |
| ^3B1g | 2 | 0.7912284 | 21.53042 | 173654.566 | 94.60 |
| ^3B1g | 3 | 0.8727857 | 23.74971 | 191554.318 | 96.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4378726 | 11.91512 | 96101.937 | 96.18 |
| ^1B1u | 2 | 0.7594703 | 20.66624 | 166684.452 | 89.75 |
| ^1B1u | 3 | 0.7970614 | 21.68914 | 174934.746 | 87.50 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0535465 | 1.45708 | 11752.107 | 99.51 |
| ^3B1u | 2 | 0.7326806 | 19.93725 | 160804.806 | 96.40 |
| ^3B1u | 3 | 0.7496983 | 20.40033 | 164539.767 | 95.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1014196 | 2.75977 | 22259.025 | 89.53 |
| ^1B2g | 2 | 0.6601320 | 17.96311 | 144882.236 | 89.00 |
| ^1B2g | 3 | 0.7667352 | 20.86393 | 168278.926 | 89.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0792347 | 2.15609 | 17390.009 | 97.57 |
| ^3B2g | 2 | 0.6499522 | 17.68610 | 142648.028 | 95.54 |
| ^3B2g | 3 | 0.7558481 | 20.56767 | 165889.475 | 95.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1014196 | 2.75977 | 22259.025 | 89.53 |
| ^1B3g | 2 | 0.6601320 | 17.96311 | 144882.236 | 89.00 |
| ^1B3g | 3 | 0.7667352 | 20.86393 | 168278.926 | 89.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0792347 | 2.15609 | 17390.009 | 97.57 |
| ^3B3g | 2 | 0.6499522 | 17.68610 | 142648.028 | 95.54 |
| ^3B3g | 3 | 0.7558481 | 20.56767 | 165889.475 | 95.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7594705 | 20.66624 | 166684.516 | 89.75 |
| ^1Au | 2 | 0.7605932 | 20.69679 | 166930.920 | 89.88 |
| ^1Au | 3 | 0.9163043 | 24.93391 | 201105.536 | 90.21 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7496993 | 20.40036 | 164539.983 | 95.81 |
| ^3Au | 2 | 0.7607497 | 20.70105 | 166965.261 | 95.40 |
| ^3Au | 3 | 0.9048905 | 24.62332 | 198600.497 | 95.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5913113553
2 ^1Ag -198.5843639295
3 ^1Ag -198.5589370082
1 ^3Ag -198.6203232024
2 ^3Ag -198.6011335654
3 ^3Ag -198.5725251179
1 ^1B3u -199.3182773968
2 ^1B3u -198.6914685836
3 ^1B3u -198.6400872345
1 ^3B3u -199.3484177711
2 ^3B3u -198.7017722670
3 ^3B3u -198.6591940875
1 ^1B2u -199.3182773968
2 ^1B2u -198.6914685836
3 ^1B2u -198.6400872345
1 ^3B2u -199.3484177711
2 ^3B2u -198.7017722670
3 ^3B2u -198.6591940875
1 ^1B1g -198.5913105133
2 ^1B1g -198.5905668799
3 ^1B1g -198.4954881612
1 ^3B1g -198.6011334662
2 ^3B1g -198.5906976407
3 ^3B1g -198.5091403679
1 ^1B1u -198.9440534232
2 ^1B1u -198.6224558155
3 ^1B1u -198.5848647097
1 ^3B1u -199.3283795291
2 ^3B1u -198.6492454542
3 ^3B1u -198.6322277202
1 ^1B2g -199.2805064858
2 ^1B2g -198.7217940224
3 ^1B2g -198.6151908582
1 ^3B2g -199.3026913575
2 ^3B2g -198.7319738250
3 ^3B2g -198.6260779994
1 ^1B3g -199.2805064858
2 ^1B3g -198.7217940224
3 ^1B3g -198.6151908582
1 ^3B3g -199.3026913575
2 ^3B3g -198.7319738250
3 ^3B3g -198.6260779994
1 ^1Au -198.6224555252
2 ^1Au -198.6213328248
3 ^1Au -198.4656218164
1 ^3Au -198.6322267386
2 ^3Au -198.6211763554
3 ^3Au -198.4770356148
Total SCF energy: -198.6622461580
Total RSTAR energy: -199.3819260685
Total CCSD energy: -199.3598589599
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2366208 | 6.43878 | 51932.269 | 0.09 |
| ^1Ag | 2 | 0.2382460 | 6.48300 | 52288.962 | 0.11 |
| ^1Ag | 3 | 0.5776670 | 15.71912 | 126783.258 | 12.47 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7857259 | 21.38069 | 172446.890 | 97.42 |
| ^3Ag | 2 | 0.7986058 | 21.73117 | 175273.702 | 97.47 |
| ^3Ag | 3 | 0.8241937 | 22.42745 | 180889.612 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0497871 | 1.35478 | 10927.000 | 83.66 |
| ^1B3u | 2 | 0.5864684 | 15.95862 | 128714.943 | 15.98 |
| ^1B3u | 3 | 0.7546894 | 20.53614 | 165635.182 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0257120 | 0.69966 | 5643.130 | 96.55 |
| ^3B3u | 2 | 0.5129280 | 13.95748 | 112574.680 | 32.31 |
| ^3B3u | 3 | 0.7221994 | 19.65205 | 158504.448 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0497871 | 1.35478 | 10927.000 | 83.66 |
| ^1B2u | 2 | 0.5864684 | 15.95862 | 128714.943 | 15.98 |
| ^1B2u | 3 | 0.7546894 | 20.53614 | 165635.182 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0257120 | 0.69966 | 5643.130 | 96.55 |
| ^3B2u | 2 | 0.5129280 | 13.95748 | 112574.680 | 32.31 |
| ^3B2u | 3 | 0.7221994 | 19.65205 | 158504.448 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2366199 | 6.43876 | 51932.076 | 0.05 |
| ^1B1g | 2 | 0.7246466 | 19.71864 | 159041.536 | 0.72 |
| ^1B1g | 3 | 0.8461585 | 23.02514 | 185710.329 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2345741 | 6.38309 | 51483.065 | 0.18 |
| ^3B1g | 2 | 0.6417337 | 17.46246 | 140844.267 | 1.31 |
| ^3B1g | 3 | 0.8241941 | 22.42746 | 180889.685 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4355856 | 11.85289 | 95599.983 | 92.27 |
| ^1B1u | 2 | 0.7195703 | 19.58050 | 157927.426 | 1.03 |
| ^1B1u | 3 | 0.7606687 | 20.69885 | 166947.479 | 7.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0281067 | 0.76482 | 6168.702 | 99.53 |
| ^3B1u | 2 | 0.2411555 | 6.56217 | 52927.509 | 0.21 |
| ^3B1u | 3 | 0.2419473 | 6.58372 | 53101.285 | 0.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0768190 | 2.09035 | 16859.815 | 78.76 |
| ^1B2g | 2 | 0.5580507 | 15.18533 | 122477.974 | 21.14 |
| ^1B2g | 3 | 0.7178436 | 19.53352 | 157548.464 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0652282 | 1.77495 | 14315.928 | 95.36 |
| ^3B2g | 2 | 0.4780503 | 13.00841 | 104919.917 | 41.47 |
| ^3B2g | 3 | 0.6975698 | 18.98184 | 153098.872 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0768190 | 2.09035 | 16859.815 | 78.76 |
| ^1B3g | 2 | 0.5580507 | 15.18533 | 122477.974 | 21.14 |
| ^1B3g | 3 | 0.7178436 | 19.53352 | 157548.464 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0652282 | 1.77495 | 14315.928 | 95.36 |
| ^3B3g | 2 | 0.4780503 | 13.00841 | 104919.917 | 41.47 |
| ^3B3g | 3 | 0.6975698 | 18.98184 | 153098.872 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2398972 | 6.52793 | 52651.339 | 0.05 |
| ^1Au | 2 | 0.7195703 | 19.58050 | 157927.419 | 1.03 |
| ^1Au | 3 | 0.8117434 | 22.08866 | 178157.075 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2411556 | 6.56218 | 52927.526 | 0.21 |
| ^3Au | 2 | 0.6354124 | 17.29045 | 139456.906 | 1.43 |
| ^3Au | 3 | 0.7941036 | 21.60866 | 174285.592 | 97.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1232381317
2 ^1Ag -199.1216129170
3 ^1Ag -198.7821919277
1 ^3Ag -198.5741331064
2 ^3Ag -198.5612532036
3 ^3Ag -198.5356652349
1 ^1B3u -199.3100718863
2 ^1B3u -198.7733905218
3 ^1B3u -198.6051695330
1 ^3B3u -199.3341469661
2 ^3B3u -198.8469309709
3 ^3B3u -198.6376595489
1 ^1B2u -199.3100718863
2 ^1B2u -198.7733905218
3 ^1B2u -198.6051695330
1 ^3B2u -199.3341469661
2 ^3B2u -198.8469309709
3 ^3B2u -198.6376595489
1 ^1B1g -199.1232390104
2 ^1B1g -198.6352123940
3 ^1B1g -198.5137004343
1 ^3B1g -199.1252848538
2 ^3B1g -198.7181252545
3 ^3B1g -198.5356649030
1 ^1B1u -198.9242733832
2 ^1B1u -198.6402886542
3 ^1B1u -198.5991902677
1 ^3B1u -199.3317522859
2 ^3B1u -199.1187034836
3 ^3B1u -199.1179117026
1 ^1B2g -199.2830399900
2 ^1B2g -198.8018082429
3 ^1B2g -198.6420153338
1 ^3B2g -199.2946307914
2 ^3B2g -198.8818086400
3 ^3B2g -198.6622891660
1 ^1B3g -199.2830399900
2 ^1B3g -198.8018082429
3 ^1B3g -198.6420153338
1 ^3B3g -199.2946307914
2 ^3B3g -198.8818086400
3 ^3B3g -198.6622891660
1 ^1Au -199.1199618047
2 ^1Au -198.6402886889
3 ^1Au -198.5481155924
1 ^3Au -199.1187034067
2 ^3Au -198.7244465378
3 ^3Au -198.5657553660
Total SCF energy: -198.6622461580
Total RSTAR energy: -199.3598589599
Total CC3 energy: -199.3997046285
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1033073 | 2.81114 | 22673.338 | 0.05 |
| ^1Ag | 2 | 0.1058126 | 2.87931 | 23223.179 | 0.06 |
| ^1Ag | 3 | 0.4606938 | 12.53612 | 101110.606 | 6.61 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7754390 | 21.10077 | 170189.190 | 55.58 |
| ^3Ag | 2 | 0.7840715 | 21.33567 | 172083.812 | 88.53 |
| ^3Ag | 3 | 0.7957937 | 21.65465 | 174656.530 | 93.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0415969 | 1.13191 | 9129.461 | 74.48 |
| ^1B3u | 2 | 0.4629454 | 12.59739 | 101604.772 | 22.61 |
| ^1B3u | 3 | 0.7478025 | 20.34874 | 164123.687 | 82.88 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0253870 | 0.69082 | 5571.811 | 94.18 |
| ^3B3u | 2 | 0.3827714 | 10.41574 | 84008.605 | 42.54 |
| ^3B3u | 3 | 0.7129967 | 19.40163 | 156484.692 | 94.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0415969 | 1.13191 | 9129.461 | 74.48 |
| ^1B2u | 2 | 0.4629454 | 12.59739 | 101604.772 | 22.61 |
| ^1B2u | 3 | 0.7478025 | 20.34874 | 164123.687 | 82.88 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0253870 | 0.69082 | 5571.811 | 94.18 |
| ^3B2u | 2 | 0.3827714 | 10.41574 | 84008.605 | 42.54 |
| ^3B2u | 3 | 0.7129967 | 19.40163 | 156484.692 | 94.20 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1033059 | 2.81110 | 22673.020 | 0.03 |
| ^1B1g | 2 | 0.4838706 | 13.16679 | 106197.320 | 0.06 |
| ^1B1g | 3 | 0.7914394 | 21.53616 | 173700.860 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1000309 | 2.72198 | 21954.240 | 0.10 |
| ^3B1g | 2 | 0.4023149 | 10.94755 | 88297.918 | 0.19 |
| ^3B1g | 3 | 0.7731015 | 21.03716 | 169676.156 | 0.38 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4085949 | 11.11843 | 89676.224 | 85.26 |
| ^1B1u | 2 | 0.4776838 | 12.99844 | 104839.483 | 0.07 |
| ^1B1u | 3 | 0.5560139 | 15.12991 | 122030.950 | 11.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0521025 | 1.41778 | 11435.177 | 99.46 |
| ^3B1u | 2 | 0.1088352 | 2.96156 | 23886.572 | 0.12 |
| ^3B1u | 3 | 0.1097785 | 2.98723 | 24093.603 | 0.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0581622 | 1.58267 | 12765.120 | 65.66 |
| ^1B2g | 2 | 0.4429480 | 12.05323 | 97215.848 | 31.28 |
| ^1B2g | 3 | 0.7141263 | 19.43236 | 156732.600 | 87.76 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0555082 | 1.51046 | 12182.650 | 90.88 |
| ^3B2g | 2 | 0.3550491 | 9.66138 | 77924.265 | 56.85 |
| ^3B2g | 3 | 0.6929972 | 18.85741 | 152095.312 | 95.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0581622 | 1.58267 | 12765.120 | 65.66 |
| ^1B3g | 2 | 0.4429480 | 12.05323 | 97215.848 | 31.28 |
| ^1B3g | 3 | 0.7141263 | 19.43236 | 156732.600 | 87.76 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0555082 | 1.51046 | 12182.650 | 90.88 |
| ^3B3g | 2 | 0.3550491 | 9.66138 | 77924.265 | 56.85 |
| ^3B3g | 3 | 0.6929972 | 18.85741 | 152095.312 | 95.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1076533 | 2.92940 | 23627.172 | 0.03 |
| ^1Au | 2 | 0.4776804 | 12.99834 | 104838.727 | 0.07 |
| ^1Au | 3 | 0.7862169 | 21.39405 | 172554.659 | 0.78 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1088348 | 2.96155 | 23886.486 | 0.12 |
| ^3Au | 2 | 0.3938425 | 10.71700 | 86438.437 | 0.18 |
| ^3Au | 3 | 0.7682076 | 20.90399 | 168602.087 | 3.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.2963973001
2 ^1Ag -199.2938920371
3 ^1Ag -198.9390108050
1 ^3Ag -198.6242656156
2 ^3Ag -198.6156330800
3 ^3Ag -198.6039109155
1 ^1B3u -199.3581077441
2 ^1B3u -198.9367592180
3 ^1B3u -198.6519020795
1 ^3B3u -199.3743175915
2 ^3B3u -199.0169332577
3 ^3B3u -198.6867079020
1 ^1B2u -199.3581077441
2 ^1B2u -198.9367592180
3 ^1B2u -198.6519020795
1 ^3B2u -199.3743175915
2 ^3B2u -199.0169332577
3 ^3B2u -198.6867079020
1 ^1B1g -199.2963987465
2 ^1B1g -198.9158340289
3 ^1B1g -198.6082652711
1 ^3B1g -199.2996737516
2 ^3B1g -198.9973897086
3 ^3B1g -198.6266031701
1 ^1B1u -198.9911096858
2 ^1B1u -198.9220207936
3 ^1B1u -198.8436907044
1 ^3B1u -199.3476021267
2 ^3B1u -199.2908693970
3 ^3B1u -199.2899260953
1 ^1B2g -199.3415424626
2 ^1B2g -198.9567566308
3 ^1B2g -198.6855783525
1 ^3B2g -199.3441963924
2 ^3B2g -199.0446555513
3 ^3B2g -198.7067073912
1 ^1B3g -199.3415424626
2 ^1B3g -198.9567566308
3 ^1B3g -198.6855783525
1 ^3B3g -199.3441963924
2 ^3B3g -199.0446555513
3 ^3B3g -198.7067073912
1 ^1Au -199.2920513097
2 ^1Au -198.9220242349
3 ^1Au -198.6134877431
1 ^3Au -199.2908697913
2 ^3Au -199.0058621270
3 ^3Au -198.6314969906
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 222791.924 55777.263
Date and time (Linux) : Fri Jan 24 09:14:58 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 61 hours 53 minutes 15 seconds
Total wall time used in DALTON: 15 hours 29 minutes 38 seconds
Date and time (Linux) : Fri Jan 24 09:14:58 2020
Host name : nazare089.cluster
Reference in New Issue Copy Permalink