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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-12.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 20:25:35 2020
Host name : nazare091.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 0.60000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
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
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.823307 0.000000 1.000000 0.000000
IC 2.823307 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179002.48 MHz ( 5.970880 cm-1)
@ Nuclear repulsion energy : 40.833333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N 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 2.42 seconds
Total CPU time used in HERMIT: 2.61 seconds
Total wall time used in HERMIT: 0.66 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
-16.032202 -1.436951 -0.278945
Huckel EHT eigenvalues for symmetry : 2
-0.759266
Huckel EHT eigenvalues for symmetry : 3
-0.759266
Huckel EHT eigenvalues for symmetry : 5
-15.709342 -0.763973 -0.056188
Huckel EHT eigenvalues for symmetry : 6
-0.258134
Huckel EHT eigenvalues for symmetry : 7
-0.258134
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:25:35 2020
Host name : nazare091.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 14
@ 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 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 0.22 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -105.836624322 6.88D+00 -1.06D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.944354
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.854841521 2.02D+00 -1.02D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890974
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.955155727 2.41D-01 -1.00D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914627
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.960026365 6.87D-02 -4.87D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914344
@ MULPOP N _1 0.00; N _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.960470009 7.05D-03 -4.44D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914542
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -106.960475229 1.22D-03 -5.22D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914572
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -106.960475344 1.02D-04 -1.15D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914565
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -106.960475345 1.19D-05 -9.08D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914566
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -106.960475345 1.19D-06 -1.54D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914566
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -106.960475345 2.66D-07 -1.42D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.960475344645 2.66D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.68572432 -1.60887868 -0.65798773 0.29837125 0.39240833
0.79231881 1.08250855 1.19023208 1.81459616 2.53644828
2.70993264 3.03954423 3.22395226 3.61191638 5.26483353
6.49882150 6.71259663 7.13755429 8.03503983 8.52797892
9.13449497 10.10486029 10.14932151
2 B3u -0.95475974 0.30230292 1.13538767 1.22303937 2.47671570
2.71626670 3.00856054 4.40753789 7.10431240 7.36222708
8.59566002 8.63517889 9.27265413 12.56896885 15.19132004
26.35028504
3 B2u -0.95475974 0.30230292 1.13538767 1.22303937 2.47671570
2.71626670 3.00856054 4.40753789 7.10431240 7.36222708
8.59566002 8.63517889 9.27265413 12.56896885 15.19132004
26.35028504
4 B1g 0.79231881 2.53644828 3.22395226 6.71259663 7.13755429
8.52797892 10.10486029 10.77425097
5 B1u -15.50143667 -0.59497180 0.27690636 0.60937766 1.00852243
1.17125084 1.41640384 2.18958395 2.62267895 2.81981140
3.59869856 4.03249876 4.41699384 4.73523517 6.56314634
7.72971808 7.86775712 7.98122975 8.21929427 10.07598032
10.10192951 13.48137571
6 B2g 0.33215211 0.72929306 1.43918105 2.27680082 3.17472348
3.21878188 3.85203857 5.90567516 8.23883607 8.57525706
9.03676325 10.83604930 11.12580425 14.61167635 19.34163403
29.66323512
7 B3g 0.33215211 0.72929306 1.43918105 2.27680082 3.17472348
3.21878188 3.85203857 5.90567516 8.23883607 8.57525706
9.03676325 10.83604930 11.12580425 14.61167635 19.34163403
29.66323512
8 Au 1.17125084 2.81981140 4.73523517 7.86775712 7.98122975
10.10192951 14.22909251 16.73655439
E(LUMO) : 0.27690636 au (symmetry 5)
- E(HOMO) : -0.59497180 au (symmetry 5)
------------------------------------------
gap : 0.87187816 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.598 0.315
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -106.960475344645
@ Nuclear repulsion: 40.833333333333
@ Electronic energy: -147.793808677978
@ Final gradient norm: 0.000000266448
Date and time (Linux) : Thu Jan 23 20:25:36 2020
Host name : nazare091.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 N :s 0.7055 -0.0199 0.0006 -0.0817 0.0227 -0.0000 0.0745
2 N :s 0.0346 0.9310 0.0065 -0.1455 -0.0276 -0.0000 0.5746
3 N :s 0.0110 -0.0579 0.0130 0.5668 -0.8875 0.0000 -2.4786
4 N :s -0.0111 -0.2851 0.1829 -0.6080 -1.0544 0.0000 -2.8753
5 N :s -0.0089 -0.2309 0.2619 -2.8900 1.2276 -0.0000 1.9116
6 N :pz -0.0504 -0.6851 0.9526 0.2649 0.1703 0.0000 -0.3483
7 N :pz 0.0186 0.0578 -0.0554 0.0353 0.0099 -0.0000 0.7536
8 N :pz 0.0165 0.3137 -0.2624 -0.3722 -1.1880 0.0000 -6.0358
9 N :pz 0.0125 0.1596 -0.1272 -0.6219 -3.0790 0.0000 -3.1161
10 N :dxx -0.0030 -0.0027 0.0065 0.0293 -0.0123 -0.0885 -0.0408
11 N :dyy -0.0030 -0.0027 0.0065 0.0293 -0.0123 0.0885 -0.0408
12 N :dzz 0.0071 0.0134 -0.0189 0.0014 0.0018 0.0000 0.0099
13 N :dxx 0.0026 -0.0016 -0.0013 0.0703 -0.0339 0.3968 -0.0893
14 N :dyy 0.0026 -0.0016 -0.0013 0.0703 -0.0339 -0.3968 -0.0893
15 N :dzz -0.0323 -0.0131 0.0413 0.2770 -0.0426 -0.0000 0.1721
16 N :dxx -0.0008 0.0001 -0.0070 0.4924 -0.4540 -0.3052 -1.0559
17 N :dyy -0.0008 0.0001 -0.0070 0.4924 -0.4540 0.3052 -1.0559
18 N :dzz -0.0008 -0.0026 -0.0089 0.9021 0.4420 -0.0000 1.9210
19 N :fxxz 0.0008 -0.0008 -0.0027 -0.0110 -0.0029 0.0027 0.0057
20 N :fyyz 0.0008 -0.0008 -0.0027 -0.0110 -0.0029 -0.0027 0.0057
21 N :fzzz 0.0004 -0.0023 0.0006 -0.0224 -0.0025 0.0000 -0.0159
22 N :fxxz 0.0013 -0.0093 0.0051 -0.0200 0.0326 0.0037 0.3520
23 N :fyyz 0.0013 -0.0093 0.0051 -0.0200 0.0326 -0.0037 0.3520
24 N :fzzz 0.0028 -0.0084 0.0042 -0.0676 -0.0649 -0.0000 0.0463
25 N :g500 -0.0004 -0.0001 0.0005 0.0085 -0.0073 -0.0378 -0.0180
26 N :g500 -0.0009 -0.0001 0.0010 0.0170 -0.0147 -0.0000 -0.0359
27 N :g500 0.0023 0.0021 -0.0038 -0.0003 -0.0016 -0.0439 -0.0151
28 N :g500 -0.0004 -0.0001 0.0005 0.0085 -0.0073 0.0378 -0.0180
29 N :g500 0.0023 0.0021 -0.0038 -0.0003 -0.0016 0.0439 -0.0151
30 N :g500 0.0027 0.0023 -0.0050 -0.0017 0.0089 0.0000 0.0174
Orbital 8 9 10 11 12 13
1 N :s 0.1704 -0.1624 0.0000 -0.0670 -0.3429 -0.0000
2 N :s 1.0444 -0.5827 0.0000 0.2151 -0.8701 -0.0000
3 N :s -0.9254 3.6915 -0.0000 3.9938 2.4294 0.0000
4 N :s 5.4002 11.9977 -0.0000 -10.1806 -5.3103 0.0000
5 N :s 2.9707 -0.5883 0.0000 -2.2886 -2.0147 0.0000
6 N :pz 0.5070 -0.2931 -0.0000 -0.4654 0.4257 -0.0000
7 N :pz -1.0349 -6.8438 0.0000 4.4365 -1.4953 -0.0000
8 N :pz 5.4797 33.9756 -0.0000 -14.9911 5.6398 0.0000
9 N :pz 0.7661 2.0677 -0.0000 1.3844 -0.6600 0.0000
10 N :dxx -0.0550 0.0240 0.1904 0.0758 0.1288 -0.0589
11 N :dyy -0.0550 0.0240 -0.1904 0.0758 0.1288 0.0589
12 N :dzz 0.0136 0.2747 -0.0000 -0.1770 0.0975 -0.0000
13 N :dxx -0.1861 -0.0949 -1.2744 0.4014 0.3085 0.5405
14 N :dyy -0.1861 -0.0949 1.2744 0.4014 0.3085 -0.5405
15 N :dzz -0.9836 -2.8473 0.0000 2.4852 0.5982 -0.0000
16 N :dxx -0.8418 0.8107 0.2648 1.0748 0.9016 -0.0951
17 N :dyy -0.8418 0.8107 -0.2648 1.0748 0.9016 0.0951
18 N :dzz -2.7463 -5.8040 0.0000 1.8695 1.1338 -0.0000
19 N :fxxz 0.0104 -0.0624 -0.0047 0.0472 -0.0734 -0.0431
20 N :fyyz 0.0104 -0.0624 0.0047 0.0472 -0.0734 0.0431
21 N :fzzz 0.0700 0.1414 -0.0000 -0.1057 -0.0850 -0.0000
22 N :fxxz -0.3063 -2.6335 0.0906 1.4952 -0.7276 0.4473
23 N :fyyz -0.3063 -2.6335 -0.0906 1.4952 -0.7276 -0.4473
24 N :fzzz -0.0892 -1.8933 0.0000 1.5821 -1.0342 -0.0000
25 N :g500 -0.0191 0.0056 0.0984 0.0475 0.0353 -0.0209
26 N :g500 -0.0381 0.0112 0.0000 0.0950 0.0706 -0.0000
27 N :g500 0.0176 0.1712 0.1144 -0.1033 0.0514 -0.0535
28 N :g500 -0.0191 0.0056 -0.0984 0.0475 0.0353 0.0209
29 N :g500 0.0176 0.1712 -0.1144 -0.1033 0.0514 0.0535
30 N :g500 0.0075 0.0842 0.0000 -0.1054 0.0393 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.8280 -0.2279 -0.3918 -0.5427 0.0000 -0.0408 -0.5749
2 N :px -0.0306 0.5854 -0.8363 -1.7692 -0.0000 0.3665 2.2156
3 N :px -0.1977 -2.5098 5.2029 5.7896 -0.0000 3.4539 -7.6335
4 N :px -0.1567 0.9945 -0.6317 -0.4368 -0.0000 -0.3510 0.6527
5 N :dxz -0.0319 0.0031 0.1206 -0.0548 -0.0000 0.1414 0.0415
6 N :dxz 0.0067 0.0359 -0.4978 0.4446 0.0000 -1.4014 -0.1799
7 N :dxz -0.0202 -0.0152 1.2847 -1.1741 0.0000 1.6419 0.6622
8 N :fxxx -0.0011 0.0173 -0.0294 -0.0338 0.0135 -0.0314 0.0678
9 N :fxyy -0.0011 0.0173 -0.0294 -0.0338 -0.0406 -0.0314 0.0678
10 N :fxzz 0.0064 0.0097 -0.0326 -0.0180 0.0000 -0.0640 0.0461
11 N :fxxx 0.0037 0.2751 -0.4699 -0.7349 -0.1203 -0.2203 1.2118
12 N :fxyy 0.0037 0.2751 -0.4699 -0.7349 0.3610 -0.2203 1.2118
13 N :fxzz 0.0061 0.2786 -0.7614 -0.4513 0.0000 -1.3677 0.6601
14 N :g500 -0.0039 -0.0025 0.0462 -0.0314 -0.0023 0.0903 0.0112
15 N :g500 -0.0039 -0.0025 0.0462 -0.0314 0.0070 0.0903 0.0112
16 N :g500 -0.0056 0.0016 0.0764 -0.0785 -0.0000 0.2208 0.0668
Orbital 8 9 10 11
1 N :px -0.2400 -1.8718 0.0000 2.2960
2 N :px -1.6544 1.5781 -0.0000 0.6971
3 N :px -0.6048 5.3221 -0.0000 -3.0277
4 N :px 0.1548 0.1569 -0.0000 -0.4832
5 N :dxz -0.1173 0.8438 0.0000 -0.0278
6 N :dxz -0.1355 -3.9735 -0.0000 -0.9950
7 N :dxz -1.1085 0.8304 0.0000 0.6434
8 N :fxxx 0.0069 -0.0433 0.0441 -0.1593
9 N :fxyy 0.0069 -0.0433 -0.1322 -0.1593
10 N :fxzz 0.0502 -0.2277 0.0000 0.1262
11 N :fxxx -0.1357 -0.5653 -0.0388 0.4249
12 N :fxyy -0.1357 -0.5653 0.1165 0.4249
13 N :fxzz 1.3411 -1.1924 0.0000 -0.3177
14 N :g500 -0.0696 0.3045 -0.1116 0.0789
15 N :g500 -0.0696 0.3045 0.3348 0.0789
16 N :g500 -0.1939 0.7741 0.0000 0.3361
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.8280 -0.2279 -0.3918 -0.5427 0.0000 -0.0408 -0.5749
2 N :py -0.0306 0.5854 -0.8363 -1.7692 -0.0000 0.3665 2.2156
3 N :py -0.1977 -2.5098 5.2029 5.7896 -0.0000 3.4539 -7.6335
4 N :py -0.1567 0.9945 -0.6317 -0.4368 -0.0000 -0.3510 0.6527
5 N :dyz -0.0319 0.0031 0.1206 -0.0548 -0.0000 0.1414 0.0415
6 N :dyz 0.0067 0.0359 -0.4978 0.4446 0.0000 -1.4014 -0.1799
7 N :dyz -0.0202 -0.0152 1.2847 -1.1741 0.0000 1.6419 0.6622
8 N :fxxy -0.0011 0.0173 -0.0294 -0.0338 -0.0406 -0.0314 0.0678
9 N :fyyy -0.0011 0.0173 -0.0294 -0.0338 0.0135 -0.0314 0.0678
10 N :fyzz 0.0064 0.0097 -0.0326 -0.0180 0.0000 -0.0640 0.0461
11 N :fxxy 0.0037 0.2751 -0.4699 -0.7349 0.3610 -0.2203 1.2118
12 N :fyyy 0.0037 0.2751 -0.4699 -0.7349 -0.1203 -0.2203 1.2118
13 N :fyzz 0.0061 0.2786 -0.7614 -0.4513 0.0000 -1.3677 0.6601
14 N :g500 -0.0039 -0.0025 0.0462 -0.0314 0.0070 0.0903 0.0112
15 N :g500 -0.0039 -0.0025 0.0462 -0.0314 -0.0023 0.0903 0.0112
16 N :g500 -0.0056 0.0016 0.0764 -0.0785 -0.0000 0.2208 0.0668
Orbital 8 9 10 11
1 N :py -0.2400 -1.8718 0.0000 2.2960
2 N :py -1.6544 1.5781 -0.0000 0.6971
3 N :py -0.6048 5.3221 0.0000 -3.0277
4 N :py 0.1548 0.1569 -0.0000 -0.4832
5 N :dyz -0.1173 0.8438 0.0000 -0.0278
6 N :dyz -0.1355 -3.9735 -0.0000 -0.9950
7 N :dyz -1.1085 0.8304 0.0000 0.6434
8 N :fxxy 0.0069 -0.0433 -0.1322 -0.1593
9 N :fyyy 0.0069 -0.0433 0.0441 -0.1593
10 N :fyzz 0.0502 -0.2277 0.0000 0.1262
11 N :fxxy -0.1357 -0.5653 0.1165 0.4249
12 N :fyyy -0.1357 -0.5653 -0.0388 0.4249
13 N :fyzz 1.3411 -1.1924 -0.0000 -0.3177
14 N :g500 -0.0696 0.3045 0.3348 0.0789
15 N :g500 -0.0696 0.3045 -0.1116 0.0789
16 N :g500 -0.1939 0.7741 0.0000 0.3361
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy -0.1769 -0.3808 -0.1179 0.0000 1.9726 0.3773 -1.6485
2 N :dxy 0.7937 2.5487 1.0810 -0.0000 -8.7631 -2.4148 11.0957
3 N :dxy -0.6105 -0.5295 -0.1903 -0.0000 0.6600 0.1681 -0.5445
4 N :fxyz 0.0054 0.0095 -0.0862 0.0000 -0.1828 0.7042 0.0180
5 N :fxyz 0.0074 -0.1812 0.8945 -0.0000 -0.0800 -0.6675 -0.0530
6 N :g500 -0.0755 -0.1968 -0.0419 0.1752 0.8548 0.1620 -1.2669
7 N :g500 -0.0755 -0.1968 -0.0419 -0.1752 0.8548 0.1620 -1.2669
8 N :g500 -0.0878 -0.2289 -0.1069 0.0000 1.1634 0.6607 -1.1862
Orbital 8
1 N :dxy 1.7336
2 N :dxy -5.2027
3 N :dxy 0.3222
4 N :fxyz 0.1691
5 N :fxyz 0.2139
6 N :g500 0.6477
7 N :g500 0.6477
8 N :g500 -0.0139
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7127 -0.0038 0.0437 -0.0171 -0.1024 0.0000 -0.0043
2 N :s 0.0113 0.5396 0.3704 -0.2114 -0.1005 0.0000 0.1606
3 N :s 0.0027 -0.0038 1.4431 -5.4136 -6.5965 0.0000 -7.4258
4 N :s 0.0036 -0.1025 16.9600 -47.8929 -69.5579 0.0000 -45.5188
5 N :s -0.0117 -0.3426 36.7810 105.5318 -9.3269 -0.0000 99.9659
6 N :pz -0.0235 0.3995 0.1796 -0.0893 0.1245 -0.0000 0.3486
7 N :pz 0.0196 0.0064 -1.0563 -5.5024 -0.0176 0.0000 -10.4484
8 N :pz -0.0114 0.0100 -8.8542 37.2483 42.2716 -0.0000 51.8674
9 N :pz 0.0068 0.0893 -8.5941 -17.9153 3.7641 0.0000 -15.9065
10 N :dxx -0.0018 0.0016 -0.0097 0.0369 0.0465 -0.0400 0.0551
11 N :dyy -0.0018 0.0016 -0.0097 0.0369 0.0465 0.0400 0.0551
12 N :dzz 0.0012 0.0015 -0.0321 -0.0527 0.0477 -0.0000 -0.0950
13 N :dxx 0.0002 0.0048 -0.1597 -0.8227 0.0002 -0.0426 -1.5342
14 N :dyy 0.0002 0.0048 -0.1597 -0.8227 0.0002 0.0426 -1.5342
15 N :dzz -0.0102 0.0024 0.8493 -0.0824 -2.2440 0.0000 0.7028
16 N :dxx 0.0018 0.0233 -0.4448 -6.2660 -2.0532 -1.1372 -9.2447
17 N :dyy 0.0018 0.0233 -0.4448 -6.2660 -2.0532 1.1372 -9.2447
18 N :dzz 0.0026 0.0084 0.8173 -8.0999 -6.4251 0.0000 -10.0508
19 N :fxxz -0.0002 0.0006 0.0288 0.0527 -0.0451 0.0207 0.1134
20 N :fyyz -0.0002 0.0006 0.0288 0.0527 -0.0451 -0.0207 0.1134
21 N :fzzz -0.0004 0.0003 -0.0102 -0.0504 0.0014 0.0000 -0.0978
22 N :fxxz 0.0031 0.0046 0.1691 -2.7428 -1.8243 0.3171 -4.5037
23 N :fyyz 0.0031 0.0046 0.1691 -2.7428 -1.8243 -0.3171 -4.5037
24 N :fzzz 0.0030 0.0044 0.0793 -2.6403 -1.5358 0.0000 -4.4459
25 N :g500 -0.0003 0.0002 0.0024 0.0421 0.0156 -0.0137 0.0741
26 N :g500 -0.0006 0.0004 0.0048 0.0843 0.0312 -0.0000 0.1481
27 N :g500 0.0004 0.0004 -0.0418 -0.1203 0.0436 -0.0500 -0.2368
28 N :g500 -0.0003 0.0002 0.0024 0.0421 0.0156 0.0137 0.0741
29 N :g500 0.0004 0.0004 -0.0418 -0.1203 0.0436 0.0500 -0.2368
30 N :g500 0.0008 0.0001 -0.0403 -0.1222 0.0387 -0.0000 -0.2369
Orbital 8 9 10 11 12
1 N :s -0.2095 0.0523 0.0000 -0.1406 0.2087
2 N :s -1.2899 0.4064 0.0000 -0.5536 0.2455
3 N :s -8.9908 11.8285 0.0000 12.3781 9.7427
4 N :s -105.7491 45.7563 0.0000 -60.6052 90.6470
5 N :s -20.1471 -80.0636 -0.0000 -1.0233 44.6956
6 N :pz -0.2529 0.4701 0.0000 0.1734 0.7145
7 N :pz 1.8941 17.9582 0.0000 -1.4907 -15.4920
8 N :pz 61.3646 -80.5880 -0.0000 16.5982 -25.2091
9 N :pz 5.1528 11.5259 0.0000 0.1286 -8.0519
10 N :dxx 0.0582 -0.1153 -0.0397 0.0568 -0.0683
11 N :dyy 0.0582 -0.1153 0.0397 0.0568 -0.0683
12 N :dzz 0.1365 0.1810 -0.0000 0.1456 -0.2315
13 N :dxx 0.2970 2.4751 -0.3179 -0.0826 -2.2399
14 N :dyy 0.2970 2.4751 0.3179 -0.0826 -2.2399
15 N :dzz -3.9222 -1.2561 0.0000 1.2052 7.8826
16 N :dxx -1.2090 11.2043 -1.1243 0.5208 -3.8058
17 N :dyy -1.2090 11.2043 1.1243 0.5208 -3.8058
18 N :dzz -6.9410 13.0449 0.0000 -0.3975 0.5505
19 N :fxxz -0.0949 -0.1853 0.0750 0.1105 0.2927
20 N :fyyz -0.0949 -0.1853 -0.0750 0.1105 0.2927
21 N :fzzz 0.0257 0.1721 0.0000 0.0094 -0.1650
22 N :fxxz -2.2051 7.7456 1.0024 1.9945 -1.2655
23 N :fyyz -2.2051 7.7456 -1.0024 1.9945 -1.2655
24 N :fzzz -1.7945 7.6063 0.0000 -0.0796 -2.0060
25 N :g500 0.0136 -0.1283 -0.0172 0.0386 0.0582
26 N :g500 0.0273 -0.2567 -0.0000 0.0773 0.1164
27 N :g500 0.1285 0.3884 -0.1211 -0.0342 -0.4664
28 N :g500 0.0136 -0.1283 0.0172 0.0386 0.0582
29 N :g500 0.1285 0.3884 0.1211 -0.0342 -0.4664
30 N :g500 0.1253 0.3988 -0.0000 0.0934 -0.4577
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.2224 -0.5576 -0.6147 -0.8007 -0.0000 0.5083 0.5738
2 N :px 0.3423 0.5913 -0.0391 -3.7799 -0.0000 -3.1624 -5.7323
3 N :px 1.2508 3.1155 -21.1270 45.6955 0.0000 -0.9652 47.0822
4 N :px 3.0851 3.4981 -3.4935 1.3283 0.0000 -2.2314 0.2082
5 N :dxz 0.0071 -0.0178 -0.0606 0.1378 0.0000 0.0754 -0.0085
6 N :dxz -0.3291 -0.7092 2.8974 -5.0911 -0.0000 1.3912 -2.5654
7 N :dxz -0.9159 -2.1744 6.6990 -8.2710 -0.0000 2.6862 -6.9011
8 N :fxxx 0.0027 0.0023 0.0412 -0.1471 0.0118 -0.0469 -0.1591
9 N :fxyy 0.0027 0.0023 0.0412 -0.1471 -0.0353 -0.0469 -0.1591
10 N :fxzz 0.0263 0.0529 -0.1472 0.1799 0.0000 -0.1488 -0.0517
11 N :fxxx 0.0474 0.0385 0.8163 -2.9467 -0.2629 -0.6357 -3.9631
12 N :fxyy 0.0474 0.0385 0.8163 -2.9467 0.7888 -0.6357 -3.9631
13 N :fxzz 0.1578 0.2875 -0.0126 -1.7494 -0.0000 -1.7323 -2.5764
14 N :g500 0.0131 0.0200 -0.0932 0.1526 0.0283 -0.0240 -0.0138
15 N :g500 0.0131 0.0200 -0.0932 0.1526 -0.0850 -0.0240 -0.0138
16 N :g500 0.0014 -0.0030 -0.0251 0.0724 0.0000 0.0568 -0.0445
Orbital 8 9 10
1 N :px 1.4983 -0.0000 -1.1316
2 N :px 8.4949 -0.0000 7.0263
3 N :px -10.9704 0.0000 10.8730
4 N :px 1.1734 0.0000 1.1239
5 N :dxz -0.0250 -0.0000 0.5291
6 N :dxz -6.8341 0.0000 -12.2749
7 N :dxz -1.0357 -0.0000 -2.7094
8 N :fxxx 0.0603 0.0477 -0.0820
9 N :fxyy 0.0603 -0.1430 -0.0820
10 N :fxzz 0.5011 -0.0000 0.7484
11 N :fxxx 1.9031 -0.2008 -0.3345
12 N :fxyy 1.9031 0.6023 -0.3345
13 N :fxzz 3.0869 -0.0000 1.2578
14 N :g500 0.2284 0.2204 1.0770
15 N :g500 0.2284 -0.6613 1.0770
16 N :g500 0.0202 -0.0000 0.2736
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.2224 -0.5576 -0.6147 -0.8007 -0.0000 0.5083 0.5738
2 N :py 0.3423 0.5913 -0.0391 -3.7799 0.0000 -3.1624 -5.7323
3 N :py 1.2508 3.1155 -21.1270 45.6955 0.0000 -0.9652 47.0822
4 N :py 3.0851 3.4981 -3.4935 1.3283 0.0000 -2.2314 0.2082
5 N :dyz 0.0071 -0.0178 -0.0606 0.1378 0.0000 0.0754 -0.0085
6 N :dyz -0.3291 -0.7092 2.8974 -5.0911 -0.0000 1.3912 -2.5654
7 N :dyz -0.9159 -2.1744 6.6990 -8.2710 -0.0000 2.6862 -6.9011
8 N :fxxy 0.0027 0.0023 0.0412 -0.1471 -0.0353 -0.0469 -0.1591
9 N :fyyy 0.0027 0.0023 0.0412 -0.1471 0.0118 -0.0469 -0.1591
10 N :fyzz 0.0263 0.0529 -0.1472 0.1799 0.0000 -0.1488 -0.0517
11 N :fxxy 0.0474 0.0385 0.8163 -2.9467 0.7888 -0.6357 -3.9631
12 N :fyyy 0.0474 0.0385 0.8163 -2.9467 -0.2629 -0.6357 -3.9631
13 N :fyzz 0.1578 0.2875 -0.0126 -1.7494 -0.0000 -1.7323 -2.5764
14 N :g500 0.0131 0.0200 -0.0932 0.1526 -0.0850 -0.0240 -0.0138
15 N :g500 0.0131 0.0200 -0.0932 0.1526 0.0283 -0.0240 -0.0138
16 N :g500 0.0014 -0.0030 -0.0251 0.0724 0.0000 0.0568 -0.0445
Orbital 8 9 10
1 N :py 1.4983 -0.0000 -1.1316
2 N :py 8.4949 -0.0000 7.0263
3 N :py -10.9704 0.0000 10.8730
4 N :py 1.1734 -0.0000 1.1239
5 N :dyz -0.0250 -0.0000 0.5291
6 N :dyz -6.8341 0.0000 -12.2749
7 N :dyz -1.0357 -0.0000 -2.7094
8 N :fxxy 0.0603 -0.1430 -0.0820
9 N :fyyy 0.0603 0.0477 -0.0820
10 N :fyzz 0.5011 -0.0000 0.7484
11 N :fxxy 1.9031 0.6023 -0.3345
12 N :fyyy 1.9031 -0.2008 -0.3345
13 N :fyzz 3.0869 -0.0000 1.2578
14 N :g500 0.2284 -0.6613 1.0770
15 N :g500 0.2284 0.2204 1.0770
16 N :g500 0.0202 -0.0000 0.2736
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.0800 0.0794 0.1280 0.1567 0.0000 -0.0717 1.0371
2 N :dxy 0.0852 0.6358 2.2252 3.0265 -0.0000 -1.9433 -12.5351
3 N :dxy 2.2745 2.2486 1.3230 1.2137 -0.0000 0.5862 -0.5920
4 N :fxyz -0.0413 -0.1501 -0.1998 -0.4385 0.0000 -0.4543 2.5008
5 N :fxyz -0.6342 -2.0048 -2.2059 -1.9380 0.0000 -0.9735 2.3993
6 N :g500 0.0274 0.0345 0.0695 -0.1360 0.2547 0.4225 0.9719
7 N :g500 0.0274 0.0345 0.0695 -0.1360 -0.2547 0.4225 0.9719
8 N :g500 0.0999 0.2421 0.2739 0.8122 0.0000 0.6635 -0.2021
Orbital 8
1 N :dxy -4.7971
2 N :dxy 24.1430
3 N :dxy -0.5298
4 N :fxyz 0.1083
5 N :fxyz -1.7965
6 N :g500 -2.3424
7 N :g500 -2.3424
8 N :g500 -2.1249
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Thu Jan 23 20:25:36 2020
Host name : nazare091.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6857
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5014
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -107.2933029516903929
Iter. 1: Coupled cluster CC2 energy : -107.2932886899057792
Iter. 2: Coupled cluster CC2 energy : -107.2942896459861259
Iter. 3: Coupled cluster CC2 energy : -107.2943546723083017
Iter. 4: Coupled cluster CC2 energy : -107.2943329458829709
Iter. 5: Coupled cluster CC2 energy : -107.2943328989906888
Iter. 6: Coupled cluster CC2 energy : -107.2943336410578183
Iter. 7: Coupled cluster CC2 energy : -107.2943336538760377
Iter. 8: Coupled cluster CC2 energy : -107.2943336417831404
Iter. 9: Coupled cluster CC2 energy : -107.2943336423664533
CC2 energy converged to within 0.10D-07 is -107.294333642366
Final 2-norm of the CC vector function: 1.45560753D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9604753446
Total MP2 energy: -107.2933029517
Total CC2 energy: -107.2943336424
+--------------------------------------------+
! 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: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6084093558 16.5556607364
2 0.6352111013 17.2849733309
3 0.7265148104 19.7694736395
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.685924286610174
@@ 1 2 -106.659122541105248
@@ 1 3 -106.567818831984823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7461 %
Double Excitation Contribution : 3.2539 %
||T1||/||T2|| : 5.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.957544 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.060939 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.058215 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046361 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046361 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.042103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196719
Printed all double excitations greater than 0.036077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2094 %
Double Excitation Contribution : 3.7906 %
||T1||/||T2|| : 5.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.958970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.065976 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.056638 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.046415 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.046415 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.044028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7181 %
Double Excitation Contribution : 4.2819 %
||T1||/||T2|| : 4.7280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.944061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.080765 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.055116 |
| 1 5 5 1 | 2 1 1 2 | 90 29 | 18489 | 0.043123 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.047627 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.047627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041385
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5462050590 14.8629957190
2 0.6159963237 16.7621126358
3 0.7138681525 19.4253405741
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.748128583325823
@@ 1 2 -106.678337318677364
@@ 1 3 -106.580465489821847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3767 %
Double Excitation Contribution (+/-): 0.2003 % / 0.4230 %
||T1||/||T2|| : 12.6267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.628747 |
| 5 5 | 1 1 | 85 | | 0.744841 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.003503 |
| 1 1 1 1 | 1 1 2 1 | 28 1 | (-) 379 | -0.003896 |
| 1 1 1 1 | 4 1 2 1 | 31 1 | (-) 466 | 0.003615 |
| 1 1 1 1 | 5 1 2 1 | 32 1 | (+) 497 | -0.003948 |
| 1 1 1 1 | 1 2 2 1 | 28 2 | (-) 380 | 0.003414 |
| 1 1 1 1 | 1 4 2 1 | 28 4 | (-) 382 | -0.005063 |
| 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.003164 |
| 1 1 1 1 | 5 1 2 2 | 32 28 | (-) 524 | 0.011227 |
| 1 1 1 1 | 6 1 2 2 | 33 28 | (-) 556 | -0.004830 |
| 1 1 1 1 | 9 1 2 2 | 36 28 | (-) 658 | 0.003497 |
| 2 1 2 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003697 |
| 2 1 2 1 | 2 1 1 1 | 56 1 | (-) 1541 | 0.003283 |
| 2 1 2 1 | 1 1 1 2 | 55 28 | (+) 1513 | -0.010789 |
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.009629 |
| 2 1 2 1 | 2 1 1 2 | 56 28 | (+) 1568 | -0.006242 |
| 2 1 2 1 | 2 1 1 2 | 56 28 | (-) 1568 | -0.004903 |
| 2 1 2 1 | 3 1 1 2 | 57 28 | (+) 1624 | -0.006418 |
| 2 1 2 1 | 3 1 1 2 | 57 28 | (-) 1624 | -0.006819 |
| 2 1 2 1 | 6 1 1 2 | 60 28 | (+) 1798 | -0.003503 |
| 2 1 2 1 | 6 1 1 2 | 60 28 | (-) 1798 | -0.003827 |
| 3 1 3 1 | 1 1 1 1 | 70 1 | (-) 2416 | 0.003697 |
| 3 1 3 1 | 2 1 1 1 | 71 1 | (-) 2486 | 0.003283 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (+) 2443 | -0.010789 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.009629 |
| 3 1 3 1 | 2 1 1 2 | 71 28 | (+) 2513 | -0.006242 |
| 3 1 3 1 | 2 1 1 2 | 71 28 | (-) 2513 | -0.004903 |
| 3 1 3 1 | 3 1 1 2 | 72 28 | (+) 2584 | -0.006418 |
| 3 1 3 1 | 3 1 1 2 | 72 28 | (-) 2584 | -0.006819 |
| 3 1 3 1 | 6 1 1 2 | 75 28 | (+) 2803 | -0.003503 |
| 3 1 3 1 | 6 1 1 2 | 75 28 | (-) 2803 | -0.003827 |
| 5 1 5 1 | 1 1 1 1 | 85 1 | (+) 3571 | -0.003427 |
| 5 1 5 1 | 1 1 1 1 | 85 1 | (-) 3571 | -0.003733 |
| 5 1 5 1 | 3 1 1 1 | 87 1 | (+) 3742 | -0.003593 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.015182 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.008374 |
| 5 1 5 1 | 2 1 1 2 | 86 28 | (+) 3683 | -0.003612 |
| 5 1 5 1 | 2 1 1 2 | 86 28 | (-) 3683 | -0.007151 |
| 5 1 5 1 | 3 1 1 2 | 87 28 | (+) 3769 | 0.003959 |
| 5 1 5 1 | 3 1 1 2 | 87 28 | (-) 3769 | 0.009009 |
| 5 1 5 1 | 5 1 1 2 | 89 28 | (-) 3944 | 0.007183 |
| 5 1 5 1 | 6 1 1 2 | 90 28 | (-) 4033 | -0.003254 |
| 5 1 5 1 | 7 1 1 2 | 91 28 | (-) 4123 | 0.005073 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (+) 3599 | 0.007387 |
| 5 1 5 1 | 1 4 1 2 | 85 31 | (+) 3601 | -0.006932 |
| 5 1 5 1 | 1 5 1 2 | 85 32 | (-) 3602 | -0.012092 |
| 5 1 5 1 | 1 6 1 2 | 85 33 | (+) 3603 | -0.003466 |
| 5 2 5 2 | 1 1 1 1 | 85 55 | (+) 3625 | -0.010491 |
| 5 2 5 2 | 1 1 1 1 | 85 55 | (-) 3625 | 0.009232 |
| 5 2 5 2 | 1 2 1 1 | 85 56 | (+) 3626 | -0.005689 |
| 5 2 5 2 | 1 2 1 1 | 85 56 | (-) 3626 | 0.003493 |
| 5 2 5 2 | 1 3 1 1 | 85 57 | (+) 3627 | -0.004564 |
| 5 2 5 2 | 1 3 1 1 | 85 57 | (-) 3627 | 0.005650 |
| 5 3 5 3 | 1 1 1 1 | 85 70 | (+) 3640 | -0.010491 |
| 5 3 5 3 | 1 1 1 1 | 85 70 | (-) 3640 | 0.009232 |
| 5 3 5 3 | 1 2 1 1 | 85 71 | (+) 3641 | -0.005689 |
| 5 3 5 3 | 1 2 1 1 | 85 71 | (-) 3641 | 0.003493 |
| 5 3 5 3 | 1 3 1 1 | 85 72 | (+) 3642 | -0.004564 |
| 5 3 5 3 | 1 3 1 1 | 85 72 | (-) 3642 | 0.005650 |
| 5 5 5 5 | 2 1 1 1 | 86 85 | (-) 3740 | -0.009198 |
| 5 5 5 5 | 3 1 1 1 | 87 85 | (-) 3826 | 0.011001 |
| 5 5 5 5 | 5 1 1 1 | 89 85 | (-) 4001 | 0.007436 |
| 5 5 5 5 | 7 1 1 1 | 91 85 | (-) 4180 | 0.005077 |
| 6 2 5 1 | 1 1 1 2 | 66 16 | (+) 8489 | 0.004370 |
| 6 2 5 1 | 2 1 1 2 | 67 16 | (-) 8555 | -0.004650 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | (-) 8504 | 0.004535 |
| 6 1 5 2 | 2 1 1 1 | 67 31 | (+) 8570 | 0.005365 |
| 6 1 5 2 | 2 1 1 1 | 67 31 | (-) 8570 | -0.004854 |
| 6 1 5 2 | 3 1 1 1 | 68 31 | (+) 8637 | 0.003904 |
| 6 6 5 5 | 2 1 1 1 | 67 66 | (-) 8605 | -0.004050 |
| 7 3 5 1 | 1 1 1 2 | 66 16 | (+) 11810 | 0.004370 |
| 7 3 5 1 | 2 1 1 2 | 67 16 | (-) 11876 | -0.004650 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (-) 11833 | 0.004535 |
| 7 1 5 3 | 2 1 1 1 | 67 39 | (+) 11899 | 0.005365 |
| 7 1 5 3 | 2 1 1 1 | 67 39 | (-) 11899 | -0.004854 |
| 7 1 5 3 | 3 1 1 1 | 68 39 | (+) 11966 | 0.003904 |
| 7 7 5 5 | 2 1 1 1 | 67 66 | (-) 11926 | -0.004050 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 14919 | -0.005404 |
| 5 5 1 1 | 3 1 2 2 | 31 29 | (-) 14949 | 0.003702 |
| 5 5 1 1 | 5 1 2 2 | 33 29 | (-) 15012 | 0.006573 |
| 5 5 1 1 | 7 1 2 2 | 35 29 | (-) 15079 | 0.005811 |
| 6 5 2 1 | 2 1 1 1 | 58 1 | (-) 16109 | -0.005084 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.004592 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.008125 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | (+) 16137 | -0.008478 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | (-) 16137 | -0.013067 |
| 6 5 2 1 | 3 1 1 2 | 59 29 | (+) 16195 | -0.005329 |
| 6 5 2 1 | 3 1 1 2 | 59 29 | (-) 16195 | -0.006536 |
| 6 5 2 1 | 4 1 1 2 | 60 29 | (+) 16254 | -0.003207 |
| 6 5 2 1 | 4 1 1 2 | 60 29 | (-) 16254 | -0.003774 |
| 7 5 3 1 | 2 1 1 1 | 74 1 | (-) 17157 | -0.005084 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.004592 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.008125 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | (+) 17185 | -0.008478 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | (-) 17185 | -0.013067 |
| 7 5 3 1 | 3 1 1 2 | 75 29 | (+) 17259 | -0.005329 |
| 7 5 3 1 | 3 1 1 2 | 75 29 | (-) 17259 | -0.006536 |
| 7 5 3 1 | 4 1 1 2 | 76 29 | (+) 17334 | -0.003207 |
| 7 5 3 1 | 4 1 1 2 | 76 29 | (-) 17334 | -0.003774 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.006371 |
| 1 5 5 1 | 2 1 1 2 | 90 29 | (-) 18489 | -0.005066 |
| 1 5 5 1 | 4 1 1 2 | 92 29 | (-) 18670 | 0.005119 |
| 1 5 5 1 | 5 1 1 2 | 93 29 | (-) 18762 | 0.007768 |
| 1 5 5 1 | 8 1 1 2 | 96 29 | (-) 19044 | 0.004592 |
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.003860 |
| 1 5 5 1 | 1 3 1 2 | 89 31 | (-) 18402 | -0.003624 |
| 1 5 5 1 | 1 5 1 2 | 89 33 | (-) 18404 | -0.005529 |
| 1 5 5 1 | 1 7 1 2 | 89 35 | (-) 18406 | -0.004998 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.005540 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.009442 |
| 1 6 5 2 | 1 3 1 1 | 89 59 | (-) 18430 | 0.004889 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.005540 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.009442 |
| 1 7 5 3 | 1 3 1 1 | 89 75 | (-) 18446 | 0.004889 |
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.003272 |
| 1 1 5 5 | 4 1 1 1 | 92 89 | (-) 18730 | 0.003491 |
| 1 1 5 5 | 5 1 1 1 | 93 89 | (-) 18822 | 0.007003 |
| 1 1 5 5 | 8 1 1 1 | 96 89 | (-) 19104 | 0.003862 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.004070 |
| 5 6 2 1 | 1 2 1 2 | 33 18 | (-) 21671 | 0.005419 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.004070 |
| 5 7 3 1 | 1 2 1 2 | 41 18 | (-) 25449 | 0.005419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.003158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6049 %
Double Excitation Contribution (+/-): 0.4034 % / 0.9917 %
||T1||/||T2|| : 8.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.741562 |
| 1 1 | 2 2 | 29 | | -0.254664 |
| 5 5 | 1 1 | 85 | | -0.599740 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.038279 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.023810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6488 %
Double Excitation Contribution (+/-): 0.3737 % / 0.9775 %
||T1||/||T2|| : 8.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.943689 |
| 5 5 | 1 1 | 85 | | -0.222296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.030545 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.029689 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.023695 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.023695 |
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.023803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023248
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
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 0.6110687808 16.6280273742
2 0.6225907775 16.9415568511
3 0.9083873272 24.7184765724
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.683264861525188
@@ 2 2 -106.671742864904630
@@ 2 3 -106.385946315147322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3856 %
Double Excitation Contribution : 3.6144 %
||T1||/||T2|| : 5.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.640773 |
| 6 5 | 1 1 | 66 | | 0.734249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.054658 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4497 %
Double Excitation Contribution : 3.5503 %
||T1||/||T2|| : 5.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.712262 |
| 6 5 | 1 1 | 66 | | -0.650146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.061256 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.037856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5279 %
Double Excitation Contribution : 3.4721 %
||T1||/||T2|| : 5.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.954986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.055479 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045525 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.049018 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.061527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037267
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
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 0.5443648691 14.8129216043
2 0.6119062982 16.6508173797
3 0.8810291112 23.9740216450
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.749968773237356
@@ 2 2 -106.682427344206531
@@ 2 3 -106.413304531165906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.1713 % / 0.5325 %
||T1||/||T2|| : 11.8778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.256541 |
| 6 5 | 1 1 | 66 | | 0.902842 |
| 6 5 | 2 1 | 67 | | -0.321627 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.019231 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.019427 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.017971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7664 %
Double Excitation Contribution (+/-): 0.3365 % / 0.8971 %
||T1||/||T2|| : 8.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.950279 |
| 6 5 | 1 1 | 66 | | -0.225149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027738 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.024690 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.023269 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.023211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9946 %
Double Excitation Contribution (+/-): 0.2751 % / 0.7303 %
||T1||/||T2|| : 9.9231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.480781 |
| 6 5 | 1 1 | 66 | | 0.302455 |
| 6 5 | 2 1 | 67 | | 0.795770 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020053
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6110687808 16.6280273742
2 0.6225907775 16.9415568511
3 0.9083873272 24.7184765724
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.683264861525046
@@ 3 2 -106.671742864904473
@@ 3 3 -106.385946315147294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3856 %
Double Excitation Contribution : 3.6144 %
||T1||/||T2|| : 5.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.640773 |
| 7 5 | 1 1 | 66 | | 0.734249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.054658 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4497 %
Double Excitation Contribution : 3.5503 %
||T1||/||T2|| : 5.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.712262 |
| 7 5 | 1 1 | 66 | | -0.650146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.061256 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.037856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5279 %
Double Excitation Contribution : 3.4721 %
||T1||/||T2|| : 5.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.954986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045525 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.055479 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.049018 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.061527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037267
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5443648691 14.8129216043
2 0.6119062982 16.6508173797
3 0.8810291112 23.9740216450
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.749968773237342
@@ 3 2 -106.682427344206289
@@ 3 3 -106.413304531165849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.1713 % / 0.5325 %
||T1||/||T2|| : 11.8778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.256541 |
| 7 5 | 1 1 | 66 | | 0.902842 |
| 7 5 | 2 1 | 67 | | -0.321627 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.019231 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.017971 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.019427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7664 %
Double Excitation Contribution (+/-): 0.3365 % / 0.8971 %
||T1||/||T2|| : 8.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.950279 |
| 7 5 | 1 1 | 66 | | -0.225149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027738 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.024690 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.023211 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.023269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9946 %
Double Excitation Contribution (+/-): 0.2751 % / 0.7303 %
||T1||/||T2|| : 9.9231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.480781 |
| 7 5 | 1 1 | 66 | | 0.302455 |
| 7 5 | 2 1 | 67 | | 0.795770 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020053
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9132580386 24.8510153719
2 0.9179216121 24.9779176617
3 1.0075208148 27.4160359901
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.381075603741664
@@ 4 2 -106.376412030258194
@@ 4 3 -106.286812827601423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5694 %
Double Excitation Contribution : 3.4306 %
||T1||/||T2|| : 5.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.689217 |
| 3 2 | 1 1 | 17 | | 0.689217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.041038 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.038023 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.045506 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038023 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.045506 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.041038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6087 %
Double Excitation Contribution : 3.3913 %
||T1||/||T2|| : 5.3373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.691175 |
| 3 2 | 1 1 | 17 | | 0.691175 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.045625 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.036994 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.045625 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.036994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5124 %
Double Excitation Contribution : 3.4876 %
||T1||/||T2|| : 5.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.975729 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.056061 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.040142 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.043880 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.043880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037350
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9047224350 24.6187497832
2 0.9189612310 25.0062071311
3 0.9942009735 27.0535846717
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.389611207329565
@@ 4 2 -106.375372411354860
@@ 4 3 -106.300132668871683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8702 %
Double Excitation Contribution (+/-): 0.3534 % / 0.7764 %
||T1||/||T2|| : 9.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.690902 |
| 3 2 | 1 1 | 17 | | 0.690902 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.022356 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.022356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.3720 % / 0.8537 %
||T1||/||T2|| : 8.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.698964 |
| 3 2 | 1 1 | 17 | | 0.698964 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023094 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9890 %
Double Excitation Contribution (+/-): 0.2507 % / 0.7603 %
||T1||/||T2|| : 9.8950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.979226 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.023122 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.021737 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.021737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020110
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5824445833 15.8491233369
2 0.6257308369 17.0270022139
3 0.6967480299 18.9594783381
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.711889059076100
@@ 5 2 -106.668602805504335
@@ 5 3 -106.597585612503025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5990 %
Double Excitation Contribution : 3.4010 %
||T1||/||T2|| : 5.3295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.927037 |
| 5 1 | 1 2 | 29 | | 0.295121 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.044932 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | -0.040013 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.040013 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.053416 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.091683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196570
Printed all double excitations greater than 0.036883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7502 %
Double Excitation Contribution : 4.2498 %
||T1||/||T2|| : 4.7466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.269135 |
| 1 5 | 2 1 | 90 | | 0.372159 |
| 5 1 | 1 2 | 29 | | 0.857906 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.080509 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.059628 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.043473 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.043473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2651 %
Double Excitation Contribution : 3.7349 %
||T1||/||T2|| : 5.0769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.905179 |
| 5 1 | 1 2 | 29 | | -0.334168 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.045586 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.045586 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.072368 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.045223 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.053397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038652
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5386143587 14.6564422557
2 0.6204051731 16.8820835315
3 0.6878491434 18.7173273207
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.755719283663055
@@ 5 2 -106.673928469251621
@@ 5 3 -106.606484498923606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3795 %
Double Excitation Contribution (+/-): 0.1679 % / 0.4527 %
||T1||/||T2|| : 12.6550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.880307 |
| 5 1 | 1 2 | 29 | | 0.433034 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.016823 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.016823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7108 %
Double Excitation Contribution (+/-): 0.3448 % / 0.9445 %
||T1||/||T2|| : 8.7502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.409700 |
| 1 5 | 2 1 | 90 | | 0.443234 |
| 5 1 | 1 2 | 29 | | 0.780286 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.033962 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.027801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7761 %
Double Excitation Contribution (+/-): 0.3270 % / 0.8969 %
||T1||/||T2|| : 8.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.882506 |
| 5 1 | 1 2 | 29 | | -0.400960 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.022219 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.022219 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.032746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022126
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5755748463 15.6621882833
2 0.6284306002 17.1004665105
3 0.9381818920 25.5292279214
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.718758796103501
@@ 6 2 -106.665903042196163
@@ 6 3 -106.356151750389500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6978 %
Double Excitation Contribution : 3.3022 %
||T1||/||T2|| : 5.4114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.926499 |
| 6 1 | 1 2 | 17 | | 0.314741 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.041637 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.041769 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.052541 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.059365 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.045876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196670
Printed all double excitations greater than 0.036344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3868 %
Double Excitation Contribution : 3.6132 %
||T1||/||T2|| : 5.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.317110 |
| 6 1 | 1 2 | 17 | | 0.891984 |
| 6 1 | 2 2 | 18 | | -0.244715 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.041936 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.047148 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.044819 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.038251 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.059008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9799 %
Double Excitation Contribution : 4.0201 %
||T1||/||T2|| : 4.8862
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 | 33 | | 0.898076 |
| 6 1 | 2 2 | 18 | | 0.346204 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.045943 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.066332 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042204 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.063606 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.052561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040101
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5636573594 15.3378969685
2 0.5991166905 16.3027944523
3 0.9133805005 24.8543477303
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.730676282999113
@@ 6 2 -106.695216951849488
@@ 6 3 -106.380953141818523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1906 %
Double Excitation Contribution (+/-): 0.1996 % / 0.6098 %
||T1||/||T2|| : 11.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.756145 |
| 6 1 | 1 2 | 17 | | 0.609582 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.021499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.2755 % / 0.7853 %
||T1||/||T2|| : 9.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.631601 |
| 6 1 | 1 2 | 17 | | 0.702575 |
| 6 1 | 2 2 | 18 | | -0.295361 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.021955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7905 %
Double Excitation Contribution (+/-): 0.3358 % / 0.8737 %
||T1||/||T2|| : 9.0376
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 | 33 | | -0.398215 |
| 6 1 | 1 2 | 17 | | 0.313038 |
| 6 1 | 2 2 | 18 | | 0.835455 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.024991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021995
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5755748463 15.6621882833
2 0.6284306002 17.1004665105
3 0.9381818920 25.5292279214
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.718758796103245
@@ 7 2 -106.665903042196135
@@ 7 3 -106.356151750389273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6978 %
Double Excitation Contribution : 3.3022 %
||T1||/||T2|| : 5.4114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.926499 |
| 7 1 | 1 2 | 17 | | 0.314741 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.041769 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.052541 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.041637 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.059365 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.045876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196670
Printed all double excitations greater than 0.036344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3868 %
Double Excitation Contribution : 3.6132 %
||T1||/||T2|| : 5.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.317110 |
| 7 1 | 1 2 | 17 | | 0.891984 |
| 7 1 | 2 2 | 18 | | -0.244715 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.041936 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.044819 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.047148 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.038251 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.059008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9799 %
Double Excitation Contribution : 4.0201 %
||T1||/||T2|| : 4.8862
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 | 41 | | 0.898076 |
| 7 1 | 2 2 | 18 | | 0.346204 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.063606 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042204 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.045943 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.052561 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.066332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040101
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5636573594 15.3378969685
2 0.5991166905 16.3027944523
3 0.9133805005 24.8543477303
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.730676282998957
@@ 7 2 -106.695216951849375
@@ 7 3 -106.380953141818395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1906 %
Double Excitation Contribution (+/-): 0.1996 % / 0.6098 %
||T1||/||T2|| : 11.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.756145 |
| 7 1 | 1 2 | 17 | | 0.609582 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.021499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.2755 % / 0.7853 %
||T1||/||T2|| : 9.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.631601 |
| 7 1 | 1 2 | 17 | | 0.702575 |
| 7 1 | 2 2 | 18 | | -0.295361 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.021955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7905 %
Double Excitation Contribution (+/-): 0.3358 % / 0.8737 %
||T1||/||T2|| : 9.0376
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 | 41 | | -0.398215 |
| 7 1 | 1 2 | 17 | | 0.313038 |
| 7 1 | 2 2 | 18 | | 0.835455 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.024991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021995
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9075112144 24.6946363309
2 0.9090325107 24.7360329079
3 0.9728024009 26.4712998903
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.386822427930682
@@ 8 2 -106.385301131669010
@@ 8 3 -106.321531241500125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1880 %
Double Excitation Contribution : 2.8120 %
||T1||/||T2|| : 5.8790
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 | 33 | | -0.655901 |
| 6 3 | 2 1 | 34 | | 0.231413 |
| 7 2 | 1 1 | 17 | | 0.655901 |
| 7 2 | 2 1 | 18 | | -0.231413 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.034457 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.034457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197168
Printed all double excitations greater than 0.033538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9448 %
Double Excitation Contribution : 3.0552 %
||T1||/||T2|| : 5.6330
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 | 33 | | 0.660390 |
| 6 3 | 2 1 | 34 | | -0.216434 |
| 7 2 | 1 1 | 17 | | 0.660390 |
| 7 2 | 2 1 | 18 | | -0.216434 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.035193 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.035193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196921
Printed all double excitations greater than 0.034958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1395 %
Double Excitation Contribution : 2.8605 %
||T1||/||T2|| : 5.8274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.982721 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.043015 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.043015 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.042614 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.042605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033826
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8818731465 23.9969890133
2 0.9081068277 24.7108437911
3 0.9648141905 26.2539296279
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.412460495885654
@@ 8 2 -106.386226814708493
@@ 8 3 -106.329519451905355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1659 %
Double Excitation Contribution (+/-): 0.2514 % / 0.5826 %
||T1||/||T2|| : 10.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.239207 |
| 6 3 | 1 1 | 33 | | 0.625826 |
| 6 3 | 2 1 | 34 | | -0.263783 |
| 7 2 | 1 1 | 17 | | 0.625826 |
| 7 2 | 2 1 | 18 | | -0.263783 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (+) 3087 | 0.004131 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.005169 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (+) 3951 | 0.004131 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.005169 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.003696 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010049 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.005095 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008192 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.004314 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.005956 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006260 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003718 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005025 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005779 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.005257 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004170 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007259 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010409 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009092 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004858 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004213 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003718 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005025 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005779 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.005257 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005956 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006260 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004170 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007259 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004213 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009092 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004858 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010409 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.004306 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | 0.004039 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005903 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.005095 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007607 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004219 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012750 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008286 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007325 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.013351 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.015589 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005913 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007656 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.006942 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.008494 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007628 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008263 |
| 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | 0.004040 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.013289 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005947 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.010380 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004483 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006192 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.006016 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014525 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.009384 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.004306 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | 0.004039 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005903 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.005095 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008192 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007325 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.004314 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | 0.004040 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014525 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.009384 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007607 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.013351 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.015589 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005913 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.007656 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.006942 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.008494 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007628 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008263 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004219 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.013289 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005947 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.010380 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004483 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006192 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.006016 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010049 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012750 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.005095 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008286 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.004680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.003653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9512 %
Double Excitation Contribution (+/-): 0.3089 % / 0.7399 %
||T1||/||T2|| : 9.7131
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 | 33 | | 0.661836 |
| 6 3 | 2 1 | 34 | | -0.233400 |
| 7 2 | 1 1 | 17 | | -0.661836 |
| 7 2 | 2 1 | 18 | | 0.233400 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010989 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005490 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.009382 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | -0.004858 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.005485 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006237 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.008206 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005485 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006237 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.012134 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008458 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008700 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.007945 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.006630 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008798 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.006630 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004719 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.011285 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.009774 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005095 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008206 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005485 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.006237 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.012134 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.008458 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.005485 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.006237 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.007945 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.008798 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004719 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009774 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005095 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.011285 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.004712 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | -0.004398 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.006426 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.005530 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.008283 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004523 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014503 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009625 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007844 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.014756 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.017393 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006392 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008382 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.007445 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.009193 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.008391 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.009112 |
| 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | -0.004406 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.014793 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.006729 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.011340 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.004841 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.006730 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006470 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015891 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.010178 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.004712 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | 0.004398 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.006426 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.005530 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.009382 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007844 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.004858 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | 0.004406 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015891 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010178 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.008283 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.014756 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.017393 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006392 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008382 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007445 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009193 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008391 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009112 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004523 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014793 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006729 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011340 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004841 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006730 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.006470 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010989 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.014503 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.005490 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.009625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.004096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1820 %
Double Excitation Contribution (+/-): 0.1864 % / 0.6315 %
||T1||/||T2|| : 11.0116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.961811 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.020701 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.020701 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.020498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -107.2943336423664533
Iter. 1: Coupled cluster CCSD energy : -107.2994017413908097
Iter. 2: Coupled cluster CCSD energy : -107.3031447568403962
Iter. 3: Coupled cluster CCSD energy : -107.3031153769197914
Iter. 4: Coupled cluster CCSD energy : -107.3031024667743765
Iter. 5: Coupled cluster CCSD energy : -107.3031107009501426
Iter. 6: Coupled cluster CCSD energy : -107.3031108406526357
Iter. 7: Coupled cluster CCSD energy : -107.3031108151949553
Iter. 8: Coupled cluster CCSD energy : -107.3031108542472651
Iter. 9: Coupled cluster CCSD energy : -107.3031108474556419
CCSD energy converged to within 0.10D-07 is -107.303110847456
Final 2-norm of the CC vector function: 3.99406618D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9604753446
Total RSTAR energy: -107.2943336424
Total CCSD energy: -107.3031108475
+--------------------------------------------+
! 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: 29805
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 0.6096958796 16.5906688313
2 0.6368329012 17.3291047519
3 0.7293712552 19.8472014557
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.693414967845470
@@ 1 2 -106.666277946264373
@@ 1 3 -106.573739592302488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1691 %
Double Excitation Contribution : 3.8309 %
||T1||/||T2|| : 5.0104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.956757 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.070680 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.061609 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046929 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046929 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.044352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6913 %
Double Excitation Contribution : 4.3087 %
||T1||/||T2|| : 4.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.957380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067352 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.058743 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.050078 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.050078 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.045489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3459 %
Double Excitation Contribution : 4.6541 %
||T1||/||T2|| : 4.5262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.936426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.083600 |
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.047394 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.054820 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.050552 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.050552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043147
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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 0.5453567288 14.8399114778
2 0.6187403067 16.8367802125
3 0.7159964544 19.4832546149
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.757754118694862
@@ 1 2 -106.684370540730370
@@ 1 3 -106.587114393008932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2680 %
Double Excitation Contribution (+/-): 0.2107 % / 0.5213 %
||T1||/||T2|| : 11.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.633718 |
| 5 5 | 1 1 | 85 | | 0.739027 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.021445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5593 %
Double Excitation Contribution (+/-): 0.3387 % / 1.1020 %
||T1||/||T2|| : 8.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.734549 |
| 1 1 | 2 2 | 29 | | -0.277932 |
| 5 5 | 1 1 | 85 | | -0.597285 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.040595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6012 %
Double Excitation Contribution (+/-): 0.3086 % / 1.0902 %
||T1||/||T2|| : 8.3958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.934961 |
| 5 5 | 1 1 | 85 | | -0.242059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.030368 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.033271 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.025358 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.025358 |
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.024210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023654
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.6094480514 16.5839250836
2 0.6235042941 16.9664149027
3 0.9077349795 24.7007252889
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.693662796021499
@@ 2 2 -106.679606553377226
@@ 2 3 -106.395375867923107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6148 %
Double Excitation Contribution : 4.3852 %
||T1||/||T2|| : 4.6695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.603406 |
| 6 5 | 1 1 | 66 | | 0.758550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053113 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061255 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.042808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8852 %
Double Excitation Contribution : 4.1148 %
||T1||/||T2|| : 4.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.741841 |
| 6 5 | 1 1 | 66 | | -0.611218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.067083 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.042191 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.042772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8754 %
Double Excitation Contribution : 4.1246 %
||T1||/||T2|| : 4.8213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.949551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.049814 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.051419 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.063650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040618
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.5428906228 14.7728053219
2 0.6116960963 16.6450974952
3 0.8799877062 23.9456835740
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.760220224620852
@@ 2 2 -106.691414751190820
@@ 2 3 -106.423123141233958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1425 %
Double Excitation Contribution (+/-): 0.1530 % / 0.7046 %
||T1||/||T2|| : 10.7523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.270457 |
| 6 5 | 1 1 | 66 | | 0.897387 |
| 6 5 | 2 1 | 67 | | -0.322617 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.021601 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021634 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019009 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.019003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6543 %
Double Excitation Contribution (+/-): 0.3006 % / 1.0451 %
||T1||/||T2|| : 8.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.945750 |
| 6 5 | 1 1 | 66 | | -0.234974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.029358 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027994 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025289 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7964 %
Double Excitation Contribution (+/-): 0.2506 % / 0.9530 %
||T1||/||T2|| : 9.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.451247 |
| 6 5 | 1 1 | 66 | | 0.311924 |
| 6 5 | 2 1 | 67 | | 0.807579 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.040031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.6094480514 16.5839250836
2 0.6235042941 16.9664149027
3 0.9077349795 24.7007252889
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.693662796021471
@@ 3 2 -106.679606553377184
@@ 3 3 -106.395375867923079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6148 %
Double Excitation Contribution : 4.3852 %
||T1||/||T2|| : 4.6695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.603406 |
| 7 5 | 1 1 | 66 | | 0.758550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053113 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061255 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.042808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8852 %
Double Excitation Contribution : 4.1148 %
||T1||/||T2|| : 4.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.741841 |
| 7 5 | 1 1 | 66 | | -0.611218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.067083 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.042772 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.042191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8754 %
Double Excitation Contribution : 4.1246 %
||T1||/||T2|| : 4.8213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.949551 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.049814 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.051419 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.063650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040618
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.5428906228 14.7728053219
2 0.6116960963 16.6450974952
3 0.8799877062 23.9456835740
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.760220224620852
@@ 3 2 -106.691414751190763
@@ 3 3 -106.423123141233987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1425 %
Double Excitation Contribution (+/-): 0.1530 % / 0.7046 %
||T1||/||T2|| : 10.7523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.270457 |
| 7 5 | 1 1 | 66 | | 0.897387 |
| 7 5 | 2 1 | 67 | | -0.322617 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.021601 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.019003 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019009 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6543 %
Double Excitation Contribution (+/-): 0.3006 % / 1.0451 %
||T1||/||T2|| : 8.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.945750 |
| 7 5 | 1 1 | 66 | | -0.234974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.029358 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027994 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025258 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7964 %
Double Excitation Contribution (+/-): 0.2506 % / 0.9530 %
||T1||/||T2|| : 9.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.451247 |
| 7 5 | 1 1 | 66 | | 0.311924 |
| 7 5 | 2 1 | 67 | | 0.807579 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.040031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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 0.9120187232 24.8172918825
2 0.9161056862 24.9285038035
3 1.0008152227 27.2335675493
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.391092124299689
@@ 4 2 -106.387005161277500
@@ 4 3 -106.302295624709402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0491 %
Double Excitation Contribution : 3.9509 %
||T1||/||T2|| : 4.9306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.686961 |
| 3 2 | 1 1 | 17 | | 0.686961 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.045222 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.045222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9879 %
Double Excitation Contribution : 4.0121 %
||T1||/||T2|| : 4.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.688470 |
| 3 2 | 1 1 | 17 | | 0.688470 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.044772 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0683 %
Double Excitation Contribution : 4.9317 %
||T1||/||T2|| : 4.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.968638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.065674 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.044651 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.049740 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.049740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044415
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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 0.9028714784 24.5683826919
2 0.9172112464 24.9585876264
3 0.9887135224 26.9042635327
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.400239369019886
@@ 4 2 -106.385899601094025
@@ 4 3 -106.314397325013999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7537 %
Double Excitation Contribution (+/-): 0.3182 % / 0.9281 %
||T1||/||T2|| : 8.9014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.690019 |
| 3 2 | 1 1 | 17 | | 0.690019 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.022874 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.022874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6584 %
Double Excitation Contribution (+/-): 0.3290 % / 1.0127 %
||T1||/||T2|| : 8.5753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.698075 |
| 3 2 | 1 1 | 17 | | 0.698075 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023260 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7166 %
Double Excitation Contribution (+/-): 0.2442 % / 1.0392 %
||T1||/||T2|| : 8.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.977686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.026700 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.024036 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.025242 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.025242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022658
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
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 0.5815085425 15.8236523718
2 0.6283004773 17.0969256868
3 0.6989254874 19.0187299711
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.721602304937406
@@ 5 2 -106.674810370167833
@@ 5 3 -106.604185360079001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6934 %
Double Excitation Contribution : 4.3066 %
||T1||/||T2|| : 4.7138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.916446 |
| 5 1 | 1 2 | 29 | | 0.310309 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.048070 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.064505 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.099907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3189 %
Double Excitation Contribution : 4.6811 %
||T1||/||T2|| : 4.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.278205 |
| 1 5 | 2 1 | 90 | | 0.410305 |
| 5 1 | 1 2 | 29 | | 0.834709 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.077694 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061354 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.044128 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.044128 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.044473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195263
Printed all double excitations greater than 0.043272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7125 %
Double Excitation Contribution : 4.2875 %
||T1||/||T2|| : 4.7248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.883197 |
| 5 1 | 1 2 | 29 | | -0.373534 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.046821 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.046821 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.077593 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.042726 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.056816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041413
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
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 0.5376616899 14.6305188201
2 0.6221125493 16.9285435998
3 0.6902529718 18.7827388188
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.765449157510702
@@ 5 2 -106.680998298194126
@@ 5 3 -106.612857875616541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2642 %
Double Excitation Contribution (+/-): 0.1476 % / 0.5881 %
||T1||/||T2|| : 11.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.877691 |
| 5 1 | 1 2 | 29 | | 0.435901 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.018278 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.018278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6674 %
Double Excitation Contribution (+/-): 0.2690 % / 1.0636 %
||T1||/||T2|| : 8.6048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.404193 |
| 1 5 | 2 1 | 90 | | 0.482163 |
| 5 1 | 1 2 | 29 | | 0.759063 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.032115 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.026769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6851 %
Double Excitation Contribution (+/-): 0.2734 % / 1.0415 %
||T1||/||T2|| : 8.6632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.858416 |
| 5 1 | 1 2 | 29 | | -0.439001 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.036432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022934
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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 0.5741066571 15.6222368231
2 0.6288366116 17.1115146439
3 0.9397950715 25.5731247702
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.729004190384799
@@ 6 2 -106.674274235841196
@@ 6 3 -106.363315775917727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8914 %
Double Excitation Contribution : 4.1086 %
||T1||/||T2|| : 4.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.919373 |
| 6 1 | 1 2 | 17 | | 0.321628 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.043983 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044204 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.050792 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.045501 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.065285 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.052653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8113 %
Double Excitation Contribution : 4.1887 %
||T1||/||T2|| : 4.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.326387 |
| 6 1 | 1 2 | 17 | | 0.882941 |
| 6 1 | 2 2 | 18 | | -0.253672 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.048263 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.053243 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.047692 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.061997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195767
Printed all double excitations greater than 0.040933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3911 %
Double Excitation Contribution : 4.6089 %
||T1||/||T2|| : 4.5494
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 | 33 | | 0.841258 |
| 6 1 | 2 2 | 18 | | 0.448525 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.043308 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.062351 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.043506 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047172 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.056502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042937
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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 0.5617726903 15.2866125148
2 0.5987481975 16.2927672462
3 0.9136398169 24.8614040879
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.741338157142550
@@ 6 2 -106.704362649992305
@@ 6 3 -106.389471030530203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0351 %
Double Excitation Contribution (+/-): 0.1690 % / 0.7960 %
||T1||/||T2|| : 10.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.762105 |
| 6 1 | 1 2 | 17 | | 0.600917 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.027010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8114 %
Double Excitation Contribution (+/-): 0.2335 % / 0.9550 %
||T1||/||T2|| : 9.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.625089 |
| 6 1 | 1 2 | 17 | | 0.702809 |
| 6 1 | 2 2 | 18 | | -0.305620 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023169 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.026445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6368 %
Double Excitation Contribution (+/-): 0.2751 % / 1.0881 %
||T1||/||T2|| : 8.5062
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 | 33 | | -0.346607 |
| 6 1 | 1 2 | 17 | | 0.328684 |
| 6 1 | 2 2 | 18 | | 0.850370 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.035907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023351
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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 0.5741066571 15.6222368231
2 0.6288366116 17.1115146439
3 0.9397950715 25.5731247702
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.729004190384742
@@ 7 2 -106.674274235841182
@@ 7 3 -106.363315775917627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8914 %
Double Excitation Contribution : 4.1086 %
||T1||/||T2|| : 4.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.919373 |
| 7 1 | 1 2 | 17 | | 0.321628 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044204 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.050792 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.043983 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.045501 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.065285 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.052653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8113 %
Double Excitation Contribution : 4.1887 %
||T1||/||T2|| : 4.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.326387 |
| 7 1 | 1 2 | 17 | | 0.882941 |
| 7 1 | 2 2 | 18 | | -0.253672 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.048263 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.047692 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.053243 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.061997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195767
Printed all double excitations greater than 0.040933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3911 %
Double Excitation Contribution : 4.6089 %
||T1||/||T2|| : 4.5494
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 | 41 | | 0.841258 |
| 7 1 | 2 2 | 18 | | 0.448525 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.043308 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047172 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.056502 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.043506 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.062351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042937
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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 0.5617726903 15.2866125148
2 0.5987481975 16.2927672462
3 0.9136398169 24.8614040879
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.741338157142508
@@ 7 2 -106.704362649992262
@@ 7 3 -106.389471030530245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0351 %
Double Excitation Contribution (+/-): 0.1690 % / 0.7960 %
||T1||/||T2|| : 10.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.762105 |
| 7 1 | 1 2 | 17 | | 0.600917 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.027010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8114 %
Double Excitation Contribution (+/-): 0.2335 % / 0.9550 %
||T1||/||T2|| : 9.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.625089 |
| 7 1 | 1 2 | 17 | | 0.702809 |
| 7 1 | 2 2 | 18 | | -0.305620 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023169 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.026445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6368 %
Double Excitation Contribution (+/-): 0.2751 % / 1.0881 %
||T1||/||T2|| : 8.5062
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 | 41 | | -0.346607 |
| 7 1 | 1 2 | 17 | | 0.328684 |
| 7 1 | 2 2 | 18 | | 0.850370 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.035907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023351
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
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 0.9055789958 24.6420579874
2 0.9064655414 24.6661821202
3 0.9675909757 26.3294897984
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.397531851648523
@@ 8 2 -106.396645306052292
@@ 8 3 -106.335519871737162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9975 %
Double Excitation Contribution : 4.0025 %
||T1||/||T2|| : 4.8974
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 | 33 | | 0.653122 |
| 6 3 | 2 1 | 34 | | -0.225790 |
| 7 2 | 1 1 | 17 | | 0.653122 |
| 7 2 | 2 1 | 18 | | -0.225790 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.042190 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.042190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8263 %
Double Excitation Contribution : 3.1737 %
||T1||/||T2|| : 5.5235
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 | 33 | | -0.651646 |
| 6 3 | 2 1 | 34 | | 0.239130 |
| 7 2 | 1 1 | 17 | | 0.651646 |
| 7 2 | 2 1 | 18 | | -0.239130 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007610 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008716 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009719 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007979 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.007516 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.007817 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.007817 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007979 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007610 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008716 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009719 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.007516 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007747 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013842 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014632 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007357 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012068 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.008640 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.016755 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.013842 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014632 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007357 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017220 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008593 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.019040 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | 0.009322 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012068 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008640 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008802 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | -0.007717 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.011933 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010021 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.011933 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010021 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.007638 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.007638 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007853 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.008056 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007747 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007357 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012068 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012068 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008640 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.016755 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013842 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014632 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017220 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013842 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014632 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008593 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.019040 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | -0.009322 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007357 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.008640 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.011933 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010021 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | 0.007717 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.011933 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010021 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007638 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.007638 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008802 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007853 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.008056 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007610 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.008786 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008716 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014517 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010220 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.023028 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.016062 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013778 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.032702 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015827 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.009719 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.018045 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018626 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007269 |
| 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | -0.007410 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.029484 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.012887 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.024280 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.007817 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.013268 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.014401 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.028630 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.020719 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007610 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.008786 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008716 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013778 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007269 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | 0.007410 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.028630 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.020719 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014517 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.032702 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015827 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.009719 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.018045 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018626 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010220 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.029484 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.012887 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.024280 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.007817 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.013268 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.014401 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.023028 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.016062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.007126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8498 %
Double Excitation Contribution : 4.1502 %
||T1||/||T2|| : 4.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.975495 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.047501 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.047501 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.047534 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.054197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040744
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
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 0.8803792934 23.9563392040
2 0.9039546404 24.5978570283
3 0.9589544622 26.0944783109
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.422731554024566
@@ 8 2 -106.399156207054602
@@ 8 3 -106.344156385253015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1157 %
Double Excitation Contribution (+/-): 0.2109 % / 0.6734 %
||T1||/||T2|| : 10.5871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.244571 |
| 6 3 | 1 1 | 33 | | 0.621462 |
| 6 3 | 2 1 | 34 | | -0.270775 |
| 7 2 | 1 1 | 17 | | 0.621462 |
| 7 2 | 2 1 | 18 | | -0.270775 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (+) 3087 | 0.003780 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006072 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (+) 3951 | 0.003780 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006072 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004121 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007802 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004034 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006903 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006117 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007032 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.004917 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004678 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006297 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009280 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004595 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.009330 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004454 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004069 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.009469 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008736 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | (-) 9112 | -0.003884 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004744 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004962 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004005 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003809 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004069 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.004917 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004678 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006297 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009280 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006117 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007032 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004595 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.009330 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004454 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004962 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004005 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008736 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | (-) 16483 | 0.003884 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004744 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009469 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003809 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003775 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004662 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004193 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004177 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007004 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004558 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010872 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.007632 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006475 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.011849 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.015100 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005127 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007447 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.004682 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.006218 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.008483 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007240 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008619 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.013746 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005938 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011376 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003934 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.003928 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006260 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.006829 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013064 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.009103 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003775 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004662 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004193 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004177 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006903 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006475 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013064 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.009103 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007004 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.011849 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.015100 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005127 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.007447 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.004682 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.006218 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.008483 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007240 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008619 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004558 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.013746 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005938 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011376 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003934 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.003928 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006260 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.006829 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007802 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010872 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004034 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.007632 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.006384 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.003761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7277 %
Double Excitation Contribution (+/-): 0.2587 % / 1.0136 %
||T1||/||T2|| : 8.8091
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 | 33 | | 0.656735 |
| 6 3 | 2 1 | 34 | | -0.244671 |
| 7 2 | 1 1 | 17 | | -0.656735 |
| 7 2 | 2 1 | 18 | | 0.244671 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.005342 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.005342 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008296 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007887 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.005013 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006738 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.017399 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005013 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006738 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.021970 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.016893 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | -0.008673 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008867 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.010267 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.007708 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.011647 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004951 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.007708 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.007410 |
| 8 3 3 1 | 5 2 1 1 | 65 2 | (-) 6358 | -0.005300 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.010322 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.009535 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005123 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.005629 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.004757 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.017399 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005013 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.006738 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.021970 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.016893 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | 0.008673 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.005013 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.006738 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.010267 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.011647 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | -0.004951 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.007410 |
| 5 2 3 1 | 25 2 1 1 | 65 2 | (-) 13081 | 0.005300 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009535 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005123 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010322 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.005629 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | -0.004757 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004968 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007417 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004889 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.012020 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.008797 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006856 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012948 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.016740 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.005435 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008000 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.005342 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.006596 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.009086 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.007943 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.009502 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.015103 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.006533 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.012422 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.006673 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007370 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.013994 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.009793 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004968 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007887 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006856 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013994 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.009793 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007417 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.012948 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.016740 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005435 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008000 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005342 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.006596 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009086 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007943 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009502 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004889 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.015103 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006533 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012422 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006673 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007370 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008296 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012020 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.004512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8240 %
Double Excitation Contribution (+/-): 0.1587 % / 1.0172 %
||T1||/||T2|| : 9.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.958923 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.023671 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.023671 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.027812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021688
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -107.3031108474556419
Iter. 1: Coupled cluster CC3 energy : -107.3123817899409005
Iter. 2: Coupled cluster CC3 energy : -107.3125165374099055
Iter. 3: Coupled cluster CC3 energy : -107.3126491843214581
Iter. 4: Coupled cluster CC3 energy : -107.3126595553873130
Iter. 5: Coupled cluster CC3 energy : -107.3126557370074181
Iter. 6: Coupled cluster CC3 energy : -107.3126561616753065
Iter. 7: Coupled cluster CC3 energy : -107.3126562307409984
Iter. 8: Coupled cluster CC3 energy : -107.3126562197764713
Iter. 9: Coupled cluster CC3 energy : -107.3126562212055575
CC3 energy converged to within 0.10D-07 is -107.312656221206
Final 2-norm of the CC vector function: 9.22438250D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9604753446
Total RSTAR energy: -107.3031108475
Total CC3 energy: -107.3126562212
+--------------------------------------------+
! 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: 29805
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= 0.729371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6089134988 16.5693791672
2 0.6339453604 17.2505307708
3 0.7267926049 19.7770328123
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.703742722378749
@@ 1 2 -106.678710860776008
@@ 1 3 -106.585863616325639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2903 %
Double Excitation Contribution : 4.7097 %
||T1||/||T2|| : 4.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.952653 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.082690 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.071317 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.052730 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.052730 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.049034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5199 %
Double Excitation Contribution : 5.4801 %
||T1||/||T2|| : 4.1531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.082254 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.070418 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.056044 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.056044 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.050486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194443
Printed all double excitations greater than 0.046819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0720 %
Double Excitation Contribution : 5.9280 %
||T1||/||T2|| : 3.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.930975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.100625 |
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.051383 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.065950 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.056392 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.056392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048695
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= 0.726793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608910 16.569293
2 0.633942 17.250428
3 0.726791 19.776981
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.585865505150437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2903 %
Double Excitation Contribution : 4.7097 %
||T1||/||T2|| : 4.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.952652 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.082690 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.071317 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.052730 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.052730 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.049033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5199 %
Double Excitation Contribution : 5.4801 %
||T1||/||T2|| : 4.1531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.082254 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.070417 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.056044 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.056044 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.050486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194443
Printed all double excitations greater than 0.046819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0720 %
Double Excitation Contribution : 5.9280 %
||T1||/||T2|| : 3.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.930975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.100625 |
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.051383 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.065950 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.056392 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.056392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048695
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= 0.633942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608885 16.568605
2 0.633961 17.250968
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.678694810076109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3203 %
Double Excitation Contribution : 4.6797 %
||T1||/||T2|| : 4.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.952847 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.082268 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.070938 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.052576 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.052576 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.048903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5592 %
Double Excitation Contribution : 5.4408 %
||T1||/||T2|| : 4.1689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.081682 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.069852 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.055919 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.055919 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.050311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194483
Printed all double excitations greater than 0.046651
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608881 16.568501
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.703774988633469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3276 %
Double Excitation Contribution : 4.6724 %
||T1||/||T2|| : 4.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.952883 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.082163 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.070846 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.052539 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.052539 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.048869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195272
Printed all double excitations greater than 0.043231
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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= 0.715996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5455650797 14.8455809951
2 0.6169809804 16.7889065066
3 0.7140220981 19.4295296460
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.767091141510846
@@ 1 2 -106.695675240853561
@@ 1 3 -106.598634123099089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.2779 % / 0.6119 %
||T1||/||T2|| : 10.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.638918 |
| 5 5 | 1 1 | 85 | | 0.733629 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.026541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1244 %
Double Excitation Contribution (+/-): 0.4439 % / 1.4316 %
||T1||/||T2|| : 7.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.724163 |
| 1 1 | 2 2 | 29 | | -0.274410 |
| 5 5 | 1 1 | 85 | | -0.608025 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.049919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1976 %
Double Excitation Contribution (+/-): 0.4030 % / 1.3994 %
||T1||/||T2|| : 7.3811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.934520 |
| 5 5 | 1 1 | 85 | | -0.238397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.037360 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.039815 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.028324 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.028324 |
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.027152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026851
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= 0.714022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545562 14.845501
2 0.616976 16.788765
3 0.714017 19.429394
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.598639108333742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.2779 % / 0.6119 %
||T1||/||T2|| : 10.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.638918 |
| 5 5 | 1 1 | 85 | | 0.733629 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.026541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1244 %
Double Excitation Contribution (+/-): 0.4439 % / 1.4316 %
||T1||/||T2|| : 7.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.724165 |
| 1 1 | 2 2 | 29 | | -0.274408 |
| 5 5 | 1 1 | 85 | | -0.608024 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.049919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1976 %
Double Excitation Contribution (+/-): 0.4030 % / 1.3994 %
||T1||/||T2|| : 7.3811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.934521 |
| 5 5 | 1 1 | 85 | | -0.238393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.037360 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.039815 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.028324 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.028324 |
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | -0.027152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026851
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= 0.616976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545517 14.844271
2 0.616991 16.789192
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.695664752259162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1152 %
Double Excitation Contribution (+/-): 0.2755 % / 0.6093 %
||T1||/||T2|| : 10.5840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.638837 |
| 5 5 | 1 1 | 85 | | 0.733741 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.026348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1390 %
Double Excitation Contribution (+/-): 0.4405 % / 1.4205 %
||T1||/||T2|| : 7.2619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.724441 |
| 1 1 | 2 2 | 29 | | -0.274425 |
| 5 5 | 1 1 | 85 | | -0.607807 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.049554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027284
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545485 14.843410
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.767170930438496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1182 %
Double Excitation Contribution (+/-): 0.2741 % / 0.6077 %
||T1||/||T2|| : 10.6020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.638855 |
| 5 5 | 1 1 | 85 | | 0.733757 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.026245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018781
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.907735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6084317014 16.5562687914
2 0.6220199971 16.9260251279
3 0.9040073660 24.5992917653
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.704224519838448
@@ 2 2 -106.690636224086333
@@ 2 3 -106.408648855188744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5002 %
Double Excitation Contribution : 5.4998 %
||T1||/||T2|| : 4.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.651066 |
| 6 5 | 1 1 | 66 | | 0.711615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.070112 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050625 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.071540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7597 %
Double Excitation Contribution : 5.2403 %
||T1||/||T2|| : 4.2524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.708972 |
| 6 5 | 1 1 | 66 | | -0.639557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080086 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046019 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194689
Printed all double excitations greater than 0.045783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6459 %
Double Excitation Contribution : 5.3541 %
||T1||/||T2|| : 4.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.945775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058650 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.047240 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.063422 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.077727 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194572
Printed all double excitations greater than 0.046278
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= 0.904007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608429 16.556188
2 0.622018 16.925971
3 0.904005 24.599235
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.408650955639914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5002 %
Double Excitation Contribution : 5.4998 %
||T1||/||T2|| : 4.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.651064 |
| 6 5 | 1 1 | 66 | | 0.711617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.070112 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050625 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.071540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7597 %
Double Excitation Contribution : 5.2403 %
||T1||/||T2|| : 4.2524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.708930 |
| 6 5 | 1 1 | 66 | | -0.639603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080081 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046017 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194689
Printed all double excitations greater than 0.045783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6459 %
Double Excitation Contribution : 5.3541 %
||T1||/||T2|| : 4.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.945775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058650 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.047240 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.063422 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.077727 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194572
Printed all double excitations greater than 0.046278
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= 0.622018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608368 16.554524
2 0.622082 16.927718
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.690574027505221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6085 %
Double Excitation Contribution : 5.3915 %
||T1||/||T2|| : 4.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.648482 |
| 6 5 | 1 1 | 66 | | 0.714663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.068409 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.049489 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.070403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194534
Printed all double excitations greater than 0.046439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8704 %
Double Excitation Contribution : 5.1296 %
||T1||/||T2|| : 4.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.708983 |
| 6 5 | 1 1 | 66 | | -0.640450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.078327 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.045630 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045297
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608367 16.554501
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.704289472357715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6126 %
Double Excitation Contribution : 5.3874 %
||T1||/||T2|| : 4.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.648504 |
| 6 5 | 1 1 | 66 | | 0.714672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.068359 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.049453 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.070355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194538
Printed all double excitations greater than 0.046422
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.879988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5434626849 14.7883719223
2 0.6101871067 16.6040358007
3 0.8785154091 23.9056203320
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.769193536318028
@@ 2 2 -106.702469114495187
@@ 2 3 -106.434140812083456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9649 %
Double Excitation Contribution (+/-): 0.1871 % / 0.8480 %
||T1||/||T2|| : 9.7781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.268425 |
| 6 5 | 1 1 | 66 | | 0.896570 |
| 6 5 | 2 1 | 67 | | -0.323857 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025566 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.024152 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022083 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2548 %
Double Excitation Contribution (+/-): 0.3967 % / 1.3484 %
||T1||/||T2|| : 7.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.943786 |
| 6 5 | 1 1 | 66 | | -0.234893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.036265 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034081 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028390 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3903 %
Double Excitation Contribution (+/-): 0.3505 % / 1.2592 %
||T1||/||T2|| : 7.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.473100 |
| 6 5 | 1 1 | 66 | | 0.306392 |
| 6 5 | 2 1 | 67 | | 0.794656 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.052282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025375
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= 0.878515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543461 14.788316
2 0.610183 16.603931
3 0.878513 23.905556
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.434143176366419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9649 %
Double Excitation Contribution (+/-): 0.1871 % / 0.8480 %
||T1||/||T2|| : 9.7781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.268430 |
| 6 5 | 1 1 | 66 | | 0.896569 |
| 6 5 | 2 1 | 67 | | -0.323854 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025566 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.024152 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022083 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2548 %
Double Excitation Contribution (+/-): 0.3967 % / 1.3484 %
||T1||/||T2|| : 7.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.943784 |
| 6 5 | 1 1 | 66 | | -0.234902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.036265 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034081 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028390 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3903 %
Double Excitation Contribution (+/-): 0.3505 % / 1.2592 %
||T1||/||T2|| : 7.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.473100 |
| 6 5 | 1 1 | 66 | | 0.306386 |
| 6 5 | 2 1 | 67 | | 0.794659 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.052282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025375
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= 0.610183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543396 14.786559
2 0.610202 16.604435
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.702454450755795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9794 %
Double Excitation Contribution (+/-): 0.1843 % / 0.8363 %
||T1||/||T2|| : 9.8478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.269078 |
| 6 5 | 1 1 | 66 | | 0.896593 |
| 6 5 | 2 1 | 67 | | -0.323476 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025144 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023992 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.021819 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.020889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.3883 % / 1.3204 %
||T1||/||T2|| : 7.5846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.943676 |
| 6 5 | 1 1 | 66 | | -0.235980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.035523 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.033411 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028175 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543383 14.786203
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.769273230894001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9822 %
Double Excitation Contribution (+/-): 0.1837 % / 0.8341 %
||T1||/||T2|| : 9.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.269096 |
| 6 5 | 1 1 | 66 | | 0.896630 |
| 6 5 | 2 1 | 67 | | -0.323407 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025069 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023962 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.021768 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.020862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020177
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.907735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6084317014 16.5562687914
2 0.6220199971 16.9260251279
3 0.9040073660 24.5992917653
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.704224519838220
@@ 3 2 -106.690636224086134
@@ 3 3 -106.408648855188758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5002 %
Double Excitation Contribution : 5.4998 %
||T1||/||T2|| : 4.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.651066 |
| 7 5 | 1 1 | 66 | | 0.711615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.070112 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050625 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.071540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7597 %
Double Excitation Contribution : 5.2403 %
||T1||/||T2|| : 4.2524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.708972 |
| 7 5 | 1 1 | 66 | | -0.639557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080086 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046480 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194689
Printed all double excitations greater than 0.045783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6459 %
Double Excitation Contribution : 5.3541 %
||T1||/||T2|| : 4.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.945775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.047240 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058650 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.063422 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.077727 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194572
Printed all double excitations greater than 0.046278
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= 0.904007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608429 16.556188
2 0.622018 16.925971
3 0.904005 24.599235
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.408650955639899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5002 %
Double Excitation Contribution : 5.4998 %
||T1||/||T2|| : 4.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.651064 |
| 7 5 | 1 1 | 66 | | 0.711617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.070112 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050625 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.071540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7597 %
Double Excitation Contribution : 5.2403 %
||T1||/||T2|| : 4.2524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.708930 |
| 7 5 | 1 1 | 66 | | -0.639603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080081 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046478 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194689
Printed all double excitations greater than 0.045783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6459 %
Double Excitation Contribution : 5.3541 %
||T1||/||T2|| : 4.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.945775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.047240 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058650 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.063422 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.077727 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194572
Printed all double excitations greater than 0.046278
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= 0.622018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608368 16.554524
2 0.622082 16.927718
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.690574027505008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6085 %
Double Excitation Contribution : 5.3915 %
||T1||/||T2|| : 4.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.648482 |
| 7 5 | 1 1 | 66 | | 0.714663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.068409 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.049489 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.070403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194534
Printed all double excitations greater than 0.046439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8704 %
Double Excitation Contribution : 5.1296 %
||T1||/||T2|| : 4.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.708983 |
| 7 5 | 1 1 | 66 | | -0.640450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.078327 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046106 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.045630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045297
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608367 16.554501
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.704289472357516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6126 %
Double Excitation Contribution : 5.3874 %
||T1||/||T2|| : 4.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.648504 |
| 7 5 | 1 1 | 66 | | 0.714672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.068359 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.049453 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.070355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194538
Printed all double excitations greater than 0.046422
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.879988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5434626849 14.7883719223
2 0.6101871067 16.6040358007
3 0.8785154091 23.9056203320
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.769193536318014
@@ 3 2 -106.702469114494846
@@ 3 3 -106.434140812083328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9649 %
Double Excitation Contribution (+/-): 0.1871 % / 0.8480 %
||T1||/||T2|| : 9.7781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.268425 |
| 7 5 | 1 1 | 66 | | 0.896570 |
| 7 5 | 2 1 | 67 | | -0.323857 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025566 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021021 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022083 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.024152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2548 %
Double Excitation Contribution (+/-): 0.3967 % / 1.3484 %
||T1||/||T2|| : 7.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.943786 |
| 7 5 | 1 1 | 66 | | -0.234893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.036265 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034081 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028240 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3903 %
Double Excitation Contribution (+/-): 0.3505 % / 1.2592 %
||T1||/||T2|| : 7.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.473100 |
| 7 5 | 1 1 | 66 | | 0.306392 |
| 7 5 | 2 1 | 67 | | 0.794656 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.052282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025375
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= 0.878515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543461 14.788316
2 0.610183 16.603931
3 0.878513 23.905556
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.434143176366277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9649 %
Double Excitation Contribution (+/-): 0.1871 % / 0.8480 %
||T1||/||T2|| : 9.7781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.268430 |
| 7 5 | 1 1 | 66 | | 0.896569 |
| 7 5 | 2 1 | 67 | | -0.323854 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025566 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021021 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022083 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.024152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2548 %
Double Excitation Contribution (+/-): 0.3967 % / 1.3484 %
||T1||/||T2|| : 7.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.943784 |
| 7 5 | 1 1 | 66 | | -0.234902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.036265 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034081 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028240 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3903 %
Double Excitation Contribution (+/-): 0.3505 % / 1.2592 %
||T1||/||T2|| : 7.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.473100 |
| 7 5 | 1 1 | 66 | | 0.306386 |
| 7 5 | 2 1 | 67 | | 0.794659 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.052282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025375
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= 0.610183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543396 14.786559
2 0.610202 16.604435
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.702454450755440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9794 %
Double Excitation Contribution (+/-): 0.1843 % / 0.8363 %
||T1||/||T2|| : 9.8478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.269078 |
| 7 5 | 1 1 | 66 | | 0.896593 |
| 7 5 | 2 1 | 67 | | -0.323476 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025144 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.020889 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.021819 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.3883 % / 1.3204 %
||T1||/||T2|| : 7.5846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.943676 |
| 7 5 | 1 1 | 66 | | -0.235980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.035523 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.033411 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028036 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543383 14.786203
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.769273230893972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9822 %
Double Excitation Contribution (+/-): 0.1837 % / 0.8341 %
||T1||/||T2|| : 9.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.269096 |
| 7 5 | 1 1 | 66 | | 0.896630 |
| 7 5 | 2 1 | 67 | | -0.323407 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.025069 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.020862 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.021768 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020177
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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= 1.000815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9085597126 24.7231674183
2 0.9126073844 24.8333101690
3 0.9980318129 27.1578271158
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.404096508568344
@@ 4 2 -106.400048836832354
@@ 4 3 -106.314624408261736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8292 %
Double Excitation Contribution : 5.1708 %
||T1||/||T2|| : 4.2825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682750 |
| 3 2 | 1 1 | 17 | | 0.682750 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056608 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048105 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.056608 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194761
Printed all double excitations greater than 0.045479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7088 %
Double Excitation Contribution : 5.2912 %
||T1||/||T2|| : 4.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.683849 |
| 3 2 | 1 1 | 17 | | 0.683849 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056063 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048103 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.056063 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.048103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194637
Printed all double excitations greater than 0.046005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3171 %
Double Excitation Contribution : 6.6829 %
||T1||/||T2|| : 3.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.960148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.077741 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.066742 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.054926 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.054926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193202
Printed all double excitations greater than 0.051702
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= 0.998032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.908558 24.723107
2 0.912605 24.833249
3 0.998032 27.157823
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.314624565780960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8292 %
Double Excitation Contribution : 5.1708 %
||T1||/||T2|| : 4.2825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682750 |
| 3 2 | 1 1 | 17 | | 0.682750 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056608 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048105 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.056608 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194761
Printed all double excitations greater than 0.045479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7088 %
Double Excitation Contribution : 5.2912 %
||T1||/||T2|| : 4.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.683849 |
| 3 2 | 1 1 | 17 | | 0.683849 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056063 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048103 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.056063 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.048103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194637
Printed all double excitations greater than 0.046005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3171 %
Double Excitation Contribution : 6.6829 %
||T1||/||T2|| : 3.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.960148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.077741 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.066742 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.054926 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.054926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193202
Printed all double excitations greater than 0.051702
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= 0.912605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.908588 24.723948
2 0.912636 24.834094
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.400020036486183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8703 %
Double Excitation Contribution : 5.1297 %
||T1||/||T2|| : 4.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682898 |
| 3 2 | 1 1 | 17 | | 0.682898 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056181 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.047737 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.056181 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.047737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7518 %
Double Excitation Contribution : 5.2482 %
||T1||/||T2|| : 4.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.684006 |
| 3 2 | 1 1 | 17 | | 0.684006 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.055639 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.047737 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.055639 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.047737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194681
Printed all double excitations greater than 0.045818
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.908588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.908585 24.723869
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.404070731382632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8703 %
Double Excitation Contribution : 5.1297 %
||T1||/||T2|| : 4.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682898 |
| 3 2 | 1 1 | 17 | | 0.682898 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.056181 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.047737 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.056181 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.047737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045298
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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= 0.988714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8999739287 24.4895363526
2 0.9137889447 24.8654620603
3 0.9872991998 26.8657778558
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.412682292512642
@@ 4 2 -106.398867276532371
@@ 4 3 -106.325357021410113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3246 %
Double Excitation Contribution (+/-): 0.4427 % / 1.2328 %
||T1||/||T2|| : 7.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.689242 |
| 3 2 | 1 1 | 17 | | 0.689242 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028657 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.028657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1909 %
Double Excitation Contribution (+/-): 0.4596 % / 1.3495 %
||T1||/||T2|| : 7.3672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.696399 |
| 3 2 | 1 1 | 17 | | 0.696399 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.029243 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.029243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3547 %
Double Excitation Contribution (+/-): 0.3274 % / 1.3179 %
||T1||/||T2|| : 7.7317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.977059 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.032254 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.026797 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.027874 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.027874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025654
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= 0.987299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.899970 24.489437
2 0.913785 24.865360
3 0.987297 26.865711
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.325359464008670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3246 %
Double Excitation Contribution (+/-): 0.4427 % / 1.2328 %
||T1||/||T2|| : 7.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.689242 |
| 3 2 | 1 1 | 17 | | 0.689242 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028657 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.028657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1909 %
Double Excitation Contribution (+/-): 0.4596 % / 1.3495 %
||T1||/||T2|| : 7.3672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.696399 |
| 3 2 | 1 1 | 17 | | 0.696399 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.029243 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.029243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3547 %
Double Excitation Contribution (+/-): 0.3274 % / 1.3179 %
||T1||/||T2|| : 7.7317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.977060 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.032254 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.026797 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.027874 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.027874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025654
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= 0.913785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.899981 24.489717
2 0.913811 24.866059
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.398845328113396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3369 %
Double Excitation Contribution (+/-): 0.4388 % / 1.2243 %
||T1||/||T2|| : 7.6894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.689286 |
| 3 2 | 1 1 | 17 | | 0.689286 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028476 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.028476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2045 %
Double Excitation Contribution (+/-): 0.4556 % / 1.3399 %
||T1||/||T2|| : 7.3957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.696449 |
| 3 2 | 1 1 | 17 | | 0.696449 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.029053 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.029053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026799
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.899981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.899987 24.489886
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.412669460128342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3390 %
Double Excitation Contribution (+/-): 0.4382 % / 1.2229 %
||T1||/||T2|| : 7.6943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.689294 |
| 3 2 | 1 1 | 17 | | 0.689294 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028450 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.028450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025776
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
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= 0.698925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5803630982 15.7924832459
2 0.6261492441 17.0383876548
3 0.6977966663 18.9880131879
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.732293123022330
@@ 5 2 -106.686506977076220
@@ 5 3 -106.614859554877867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7716 %
Double Excitation Contribution : 5.2284 %
||T1||/||T2|| : 4.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.910933 |
| 5 1 | 1 2 | 29 | | 0.312010 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053773 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.070758 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.114906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194701
Printed all double excitations greater than 0.045732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0617 %
Double Excitation Contribution : 5.9383 %
||T1||/||T2|| : 3.9799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.286140 |
| 1 5 | 2 1 | 90 | | 0.394411 |
| 5 1 | 1 2 | 29 | | 0.832138 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.090764 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073564 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049842 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049842 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.050596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6277 %
Double Excitation Contribution : 5.3723 %
||T1||/||T2|| : 4.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.885551 |
| 5 1 | 1 2 | 29 | | -0.355127 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.052638 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.052638 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.090149 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.048885 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.067921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046357
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= 0.697797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580363 15.792477
2 0.626149 17.038370
3 0.697796 18.987994
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.614860244199974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7716 %
Double Excitation Contribution : 5.2284 %
||T1||/||T2|| : 4.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.910933 |
| 5 1 | 1 2 | 29 | | 0.312010 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053773 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.070758 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.114906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194701
Printed all double excitations greater than 0.045732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0617 %
Double Excitation Contribution : 5.9383 %
||T1||/||T2|| : 3.9799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.286137 |
| 1 5 | 2 1 | 90 | | 0.394412 |
| 5 1 | 1 2 | 29 | | 0.832138 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.090764 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073564 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049842 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049842 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.050596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6277 %
Double Excitation Contribution : 5.3723 %
||T1||/||T2|| : 4.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.885551 |
| 5 1 | 1 2 | 29 | | -0.355127 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.052638 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.052638 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.090149 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.048885 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.067921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046357
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= 0.626149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580374 15.792773
2 0.626166 17.038837
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.686490472554212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7947 %
Double Excitation Contribution : 5.2053 %
||T1||/||T2|| : 4.2674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.911036 |
| 5 1 | 1 2 | 29 | | 0.312095 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053635 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.070590 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.114494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0933 %
Double Excitation Contribution : 5.9067 %
||T1||/||T2|| : 3.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.286165 |
| 1 5 | 2 1 | 90 | | 0.394453 |
| 5 1 | 1 2 | 29 | | 0.832300 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.090392 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073224 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049744 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049744 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.050411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194003
Printed all double excitations greater than 0.048607
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580381 15.792964
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.732275458687354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8090 %
Double Excitation Contribution : 5.1910 %
||T1||/||T2|| : 4.2736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.911109 |
| 5 1 | 1 2 | 29 | | 0.312117 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053544 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.070486 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.114243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045568
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
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= 0.690253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5379202122 14.6375535673
2 0.6209200695 16.8960945746
3 0.6892685369 18.7559509814
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.774736009048169
@@ 5 2 -106.691736151715105
@@ 5 3 -106.623387684308227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1807 % / 0.7069 %
||T1||/||T2|| : 10.5672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.876408 |
| 5 1 | 1 2 | 29 | | 0.436712 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020153 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2792 %
Double Excitation Contribution (+/-): 0.3555 % / 1.3653 %
||T1||/||T2|| : 7.5573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.405765 |
| 1 5 | 2 1 | 90 | | 0.467591 |
| 5 1 | 1 2 | 29 | | 0.764804 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.039579 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.031218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3396 %
Double Excitation Contribution (+/-): 0.3451 % / 1.3153 %
||T1||/||T2|| : 7.6959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.868603 |
| 5 1 | 1 2 | 29 | | -0.417295 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.043565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025771
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= 0.689269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537919 14.637519
2 0.620918 16.896027
3 0.689266 18.755891
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.623389895492124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1807 % / 0.7069 %
||T1||/||T2|| : 10.5672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.876408 |
| 5 1 | 1 2 | 29 | | 0.436713 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020153 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2792 %
Double Excitation Contribution (+/-): 0.3555 % / 1.3653 %
||T1||/||T2|| : 7.5573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.405767 |
| 1 5 | 2 1 | 90 | | 0.467584 |
| 5 1 | 1 2 | 29 | | 0.764807 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.039579 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.031218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3396 %
Double Excitation Contribution (+/-): 0.3451 % / 1.3153 %
||T1||/||T2|| : 7.6959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.868606 |
| 5 1 | 1 2 | 29 | | -0.417289 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.043565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025771
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= 0.620918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537896 14.636898
2 0.620911 16.895860
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.691744786698223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1154 %
Double Excitation Contribution (+/-): 0.1800 % / 0.7046 %
||T1||/||T2|| : 10.5849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.876369 |
| 5 1 | 1 2 | 29 | | 0.436838 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020124 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2882 %
Double Excitation Contribution (+/-): 0.3535 % / 1.3583 %
||T1||/||T2|| : 7.5774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.405912 |
| 1 5 | 2 1 | 90 | | 0.467575 |
| 5 1 | 1 2 | 29 | | 0.764795 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.039379 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.031103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026167
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537872 14.636229
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.774784685947679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1194 %
Double Excitation Contribution (+/-): 0.1792 % / 0.7014 %
||T1||/||T2|| : 10.6093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.876379 |
| 5 1 | 1 2 | 29 | | 0.436867 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020085 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018768
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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= 0.939795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5738747391 15.6159260127
2 0.6272430430 17.0681514358
3 0.9356135979 25.4593410835
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.738781482154721
@@ 6 2 -106.685413178215370
@@ 6 3 -106.377042623343527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9287 %
Double Excitation Contribution : 5.0713 %
||T1||/||T2|| : 4.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.912096 |
| 6 1 | 1 2 | 17 | | 0.327099 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.048829 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.049279 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058378 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.052180 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.077426 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.060363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6760 %
Double Excitation Contribution : 5.3240 %
||T1||/||T2|| : 4.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.330309 |
| 6 1 | 1 2 | 17 | | 0.876025 |
| 6 1 | 2 2 | 18 | | -0.250399 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.056341 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.059382 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.053533 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.048734 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.076478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194603
Printed all double excitations greater than 0.046147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8603 %
Double Excitation Contribution : 6.1397 %
||T1||/||T2|| : 3.9099
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 | 33 | | 0.851017 |
| 6 1 | 2 2 | 18 | | 0.416570 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051483 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.077703 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.049750 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.060160 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.072075 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052523 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.050499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049557
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= 0.935614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573872 15.615855
2 0.627240 17.068078
3 0.935612 25.459288
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -106.377044566756993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9287 %
Double Excitation Contribution : 5.0713 %
||T1||/||T2|| : 4.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.912096 |
| 6 1 | 1 2 | 17 | | 0.327098 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.048829 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.049279 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058378 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.052180 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.077426 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.060363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6760 %
Double Excitation Contribution : 5.3240 %
||T1||/||T2|| : 4.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.330311 |
| 6 1 | 1 2 | 17 | | 0.876024 |
| 6 1 | 2 2 | 18 | | -0.250400 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.056341 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.059382 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.053533 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.048734 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.076477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194603
Printed all double excitations greater than 0.046147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8603 %
Double Excitation Contribution : 6.1397 %
||T1||/||T2|| : 3.9099
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 | 33 | | 0.851017 |
| 6 1 | 2 2 | 18 | | 0.416571 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051483 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.077703 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.049750 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.060160 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.072075 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052522 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.050499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049557
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= 0.627240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573822 15.614479
2 0.627274 17.068992
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.685382287713452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0294 %
Double Excitation Contribution : 4.9706 %
||T1||/||T2|| : 4.3724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.912632 |
| 6 1 | 1 2 | 17 | | 0.327156 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.048441 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.048871 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.057538 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.051574 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.075948 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.059375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194966
Printed all double excitations greater than 0.044590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7923 %
Double Excitation Contribution : 5.2077 %
||T1||/||T2|| : 4.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.330470 |
| 6 1 | 1 2 | 17 | | 0.876600 |
| 6 1 | 2 2 | 18 | | -0.250467 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.055600 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.058923 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.053090 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047549 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.074747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045641
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573816 15.614318
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.738840564151531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0444 %
Double Excitation Contribution : 4.9556 %
||T1||/||T2|| : 4.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.912707 |
| 6 1 | 1 2 | 17 | | 0.327179 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.048380 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.048806 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.057419 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.051472 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.075729 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.059232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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= 0.913640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5619972774 15.2927238402
2 0.5977710717 16.2661783017
3 0.9106415229 24.7798163577
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.750658943808901
@@ 6 2 -106.714885149502365
@@ 6 3 -106.402014698285072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9753 %
||T1||/||T2|| : 9.1183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.751776 |
| 6 1 | 1 2 | 17 | | 0.610417 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.023450 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.031576 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4896 %
Double Excitation Contribution (+/-): 0.2953 % / 1.2151 %
||T1||/||T2|| : 8.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.637516 |
| 6 1 | 1 2 | 17 | | 0.691201 |
| 6 1 | 2 2 | 18 | | -0.301184 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.026818 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.032478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1367 %
Double Excitation Contribution (+/-): 0.3738 % / 1.4895 %
||T1||/||T2|| : 7.2572
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 | 33 | | -0.351279 |
| 6 1 | 1 2 | 17 | | 0.323472 |
| 6 1 | 2 2 | 18 | | 0.847399 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.048839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027301
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= 0.910642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561992 15.292567
2 0.597765 16.266012
3 0.910636 24.779658
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -106.402020534308718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9753 %
||T1||/||T2|| : 9.1183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.751775 |
| 6 1 | 1 2 | 17 | | 0.610420 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.023450 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.031576 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4896 %
Double Excitation Contribution (+/-): 0.2953 % / 1.2151 %
||T1||/||T2|| : 8.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.637502 |
| 6 1 | 1 2 | 17 | | 0.691216 |
| 6 1 | 2 2 | 18 | | -0.301181 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.026818 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.032477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1367 %
Double Excitation Contribution (+/-): 0.3738 % / 1.4895 %
||T1||/||T2|| : 7.2573
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 | 33 | | -0.351279 |
| 6 1 | 1 2 | 17 | | 0.323457 |
| 6 1 | 2 2 | 18 | | 0.847405 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.048838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027301
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= 0.597765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561870 15.289258
2 0.597796 16.266847
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.714860565468541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8346 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9567 %
||T1||/||T2|| : 9.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.751908 |
| 6 1 | 1 2 | 17 | | 0.610507 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.022973 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.030978 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5223 %
Double Excitation Contribution (+/-): 0.2894 % / 1.1882 %
||T1||/||T2|| : 8.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.636292 |
| 6 1 | 1 2 | 17 | | 0.692495 |
| 6 1 | 2 2 | 18 | | -0.301354 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.026438 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.031750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024312
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561858 15.288935
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.750798180325134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8366 %
Double Excitation Contribution (+/-): 0.2083 % / 0.9551 %
||T1||/||T2|| : 9.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.751916 |
| 6 1 | 1 2 | 17 | | 0.610521 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.022934 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.030930 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021572
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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= 0.939795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5738747391 15.6159260127
2 0.6272430430 17.0681514358
3 0.9356135979 25.4593410835
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.738781482154366
@@ 7 2 -106.685413178215313
@@ 7 3 -106.377042623343499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9287 %
Double Excitation Contribution : 5.0713 %
||T1||/||T2|| : 4.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.912096 |
| 7 1 | 1 2 | 17 | | 0.327099 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.049279 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058378 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.048829 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.052180 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.077426 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.060363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6760 %
Double Excitation Contribution : 5.3240 %
||T1||/||T2|| : 4.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.330309 |
| 7 1 | 1 2 | 17 | | 0.876025 |
| 7 1 | 2 2 | 18 | | -0.250399 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.056341 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.053533 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.059382 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.048734 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.076478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194603
Printed all double excitations greater than 0.046147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8603 %
Double Excitation Contribution : 6.1397 %
||T1||/||T2|| : 3.9099
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 | 41 | | 0.851017 |
| 7 1 | 2 2 | 18 | | 0.416570 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051483 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.060160 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052523 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.072075 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.049750 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.050499 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.077703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049557
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= 0.935614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573872 15.615855
2 0.627240 17.068078
3 0.935612 25.459288
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -106.377044566757121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9287 %
Double Excitation Contribution : 5.0713 %
||T1||/||T2|| : 4.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.912096 |
| 7 1 | 1 2 | 17 | | 0.327098 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.049279 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058378 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.048829 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.052180 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.077426 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.060363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6760 %
Double Excitation Contribution : 5.3240 %
||T1||/||T2|| : 4.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.330311 |
| 7 1 | 1 2 | 17 | | 0.876024 |
| 7 1 | 2 2 | 18 | | -0.250400 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.056341 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.053533 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.059382 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.048734 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.076477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194603
Printed all double excitations greater than 0.046147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8603 %
Double Excitation Contribution : 6.1397 %
||T1||/||T2|| : 3.9099
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 | 41 | | 0.851017 |
| 7 1 | 2 2 | 18 | | 0.416571 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051483 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.060160 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052522 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.072075 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.049750 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.050499 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.077703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049557
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= 0.627240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573822 15.614479
2 0.627274 17.068992
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.685382287713395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0294 %
Double Excitation Contribution : 4.9706 %
||T1||/||T2|| : 4.3724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.912632 |
| 7 1 | 1 2 | 17 | | 0.327156 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.048871 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.057538 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.048441 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.051574 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.075948 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.059375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194966
Printed all double excitations greater than 0.044590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7923 %
Double Excitation Contribution : 5.2077 %
||T1||/||T2|| : 4.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.330470 |
| 7 1 | 1 2 | 17 | | 0.876600 |
| 7 1 | 2 2 | 18 | | -0.250467 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.055600 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.053090 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.058923 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047549 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.074747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045641
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573816 15.614318
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.738840564151175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0444 %
Double Excitation Contribution : 4.9556 %
||T1||/||T2|| : 4.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.912707 |
| 7 1 | 1 2 | 17 | | 0.327179 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.048806 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.057419 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.048380 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.051472 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.075729 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.059232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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= 0.913640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5619972774 15.2927238402
2 0.5977710717 16.2661783017
3 0.9106415229 24.7798163577
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.750658943808688
@@ 7 2 -106.714885149502194
@@ 7 3 -106.402014698284901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9753 %
||T1||/||T2|| : 9.1183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.751776 |
| 7 1 | 1 2 | 17 | | 0.610417 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.023450 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.031576 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4896 %
Double Excitation Contribution (+/-): 0.2953 % / 1.2151 %
||T1||/||T2|| : 8.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.637516 |
| 7 1 | 1 2 | 17 | | 0.691201 |
| 7 1 | 2 2 | 18 | | -0.301184 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.026818 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.032478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1367 %
Double Excitation Contribution (+/-): 0.3738 % / 1.4895 %
||T1||/||T2|| : 7.2572
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 | 41 | | -0.351279 |
| 7 1 | 1 2 | 17 | | 0.323472 |
| 7 1 | 2 2 | 18 | | 0.847399 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.048839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027301
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= 0.910642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561992 15.292567
2 0.597765 16.266012
3 0.910636 24.779658
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -106.402020534308576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9753 %
||T1||/||T2|| : 9.1183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.751775 |
| 7 1 | 1 2 | 17 | | 0.610420 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.023450 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.031576 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4896 %
Double Excitation Contribution (+/-): 0.2953 % / 1.2151 %
||T1||/||T2|| : 8.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.637502 |
| 7 1 | 1 2 | 17 | | 0.691216 |
| 7 1 | 2 2 | 18 | | -0.301181 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.026818 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.032477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1367 %
Double Excitation Contribution (+/-): 0.3738 % / 1.4895 %
||T1||/||T2|| : 7.2573
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 | 41 | | -0.351279 |
| 7 1 | 1 2 | 17 | | 0.323457 |
| 7 1 | 2 2 | 18 | | 0.847405 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.048838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027301
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= 0.597765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561870 15.289258
2 0.597796 16.266847
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.714860565468356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8346 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9567 %
||T1||/||T2|| : 9.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.751908 |
| 7 1 | 1 2 | 17 | | 0.610507 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.022973 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.030978 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5223 %
Double Excitation Contribution (+/-): 0.2894 % / 1.1882 %
||T1||/||T2|| : 8.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.636292 |
| 7 1 | 1 2 | 17 | | 0.692495 |
| 7 1 | 2 2 | 18 | | -0.301354 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.026438 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.031750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024312
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561858 15.288935
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.750798180324935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8366 %
Double Excitation Contribution (+/-): 0.2083 % / 0.9551 %
||T1||/||T2|| : 9.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.751916 |
| 7 1 | 1 2 | 17 | | 0.610521 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.022934 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.030930 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021572
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
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= 0.967591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9024182529 24.5560497990
2 0.9040079835 24.5993085666
3 0.9669758909 26.3127524877
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.410237968258798
@@ 8 2 -106.408648237751919
@@ 8 3 -106.345680330355279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8554 %
Double Excitation Contribution : 5.1446 %
||T1||/||T2|| : 4.2939
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 | 33 | | 0.649342 |
| 6 3 | 2 1 | 34 | | -0.223540 |
| 7 2 | 1 1 | 17 | | 0.649342 |
| 7 2 | 2 1 | 18 | | -0.223540 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053130 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0476 %
Double Excitation Contribution : 3.9524 %
||T1||/||T2|| : 4.9296
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 | 33 | | -0.649550 |
| 6 3 | 2 1 | 34 | | 0.236875 |
| 7 2 | 1 1 | 17 | | 0.649550 |
| 7 2 | 2 1 | 18 | | -0.236875 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.041261 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.041261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7917 %
Double Excitation Contribution : 5.2083 %
||T1||/||T2|| : 4.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.969448 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.052234 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.052234 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.053920 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.046679 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.046679 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.063139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194722
Printed all double excitations greater than 0.045644
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= 0.966976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902418 24.556045
2 0.904008 24.599297
3 0.966976 26.312752
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.345680347622036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8554 %
Double Excitation Contribution : 5.1446 %
||T1||/||T2|| : 4.2939
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 | 33 | | 0.649342 |
| 6 3 | 2 1 | 34 | | -0.223540 |
| 7 2 | 1 1 | 17 | | 0.649342 |
| 7 2 | 2 1 | 18 | | -0.223540 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053130 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0476 %
Double Excitation Contribution : 3.9524 %
||T1||/||T2|| : 4.9296
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 | 33 | | -0.649550 |
| 6 3 | 2 1 | 34 | | 0.236875 |
| 7 2 | 1 1 | 17 | | 0.649550 |
| 7 2 | 2 1 | 18 | | -0.236875 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.041261 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.041261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7917 %
Double Excitation Contribution : 5.2083 %
||T1||/||T2|| : 4.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.969448 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.052234 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.052234 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.053920 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.046679 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.046679 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.063139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194722
Printed all double excitations greater than 0.045644
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= 0.904008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902449 24.556892
2 0.904015 24.599486
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.408641714360570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8813 %
Double Excitation Contribution : 5.1187 %
||T1||/||T2|| : 4.3054
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 | 33 | | 0.649446 |
| 6 3 | 2 1 | 34 | | -0.223531 |
| 7 2 | 1 1 | 17 | | 0.649446 |
| 7 2 | 2 1 | 18 | | -0.223531 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052861 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194814
Printed all double excitations greater than 0.045249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0643 %
Double Excitation Contribution : 3.9357 %
||T1||/||T2|| : 4.9405
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 | 33 | | -0.649625 |
| 6 3 | 2 1 | 34 | | 0.236845 |
| 7 2 | 1 1 | 17 | | 0.649625 |
| 7 2 | 2 1 | 18 | | -0.236845 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.041041 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.041041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039677
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902449 24.556880
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.410207468236507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8813 %
Double Excitation Contribution : 5.1187 %
||T1||/||T2|| : 4.3054
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 | 33 | | 0.649446 |
| 6 3 | 2 1 | 34 | | -0.223531 |
| 7 2 | 1 1 | 17 | | 0.649446 |
| 7 2 | 2 1 | 18 | | -0.223531 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052861 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194814
Printed all double excitations greater than 0.045249
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.958954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8791981425 23.9241984525
2 0.9006843571 24.5088680916
3 0.9581681773 26.0730824091
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.433458078695324
@@ 8 2 -106.411971864154410
@@ 8 3 -106.354488043947910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8767 %
Double Excitation Contribution (+/-): 0.2824 % / 0.8409 %
||T1||/||T2|| : 9.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.233383 |
| 6 3 | 1 1 | 33 | | 0.623412 |
| 6 3 | 2 1 | 34 | | -0.269380 |
| 7 2 | 1 1 | 17 | | 0.623412 |
| 7 2 | 2 1 | 18 | | -0.269380 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006400 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006400 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004449 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009787 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004517 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007742 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006851 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007337 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005822 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005275 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006574 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.010576 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005219 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010075 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004698 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004607 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012204 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009935 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004959 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005568 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004393 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004298 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004607 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005822 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005275 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006574 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.010576 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006851 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007337 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005219 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010075 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004698 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005568 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004393 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009935 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004959 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.012204 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004298 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005256 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004676 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004387 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007660 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004671 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013416 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008513 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007208 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.015498 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.018993 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006749 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009537 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005272 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.007207 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.009722 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008175 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009539 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017222 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.006980 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012787 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004328 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004259 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006700 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007164 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015720 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.010032 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005256 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004676 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004387 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007742 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007208 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015720 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010032 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007660 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015498 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.018993 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006749 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009537 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005272 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007207 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009722 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008175 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009539 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004671 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.017222 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006980 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012787 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004328 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004259 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006700 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007164 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009787 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013416 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004517 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008513 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.007011 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.004239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3301 %
Double Excitation Contribution (+/-): 0.3487 % / 1.3212 %
||T1||/||T2|| : 7.6735
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 | 33 | | 0.655737 |
| 6 3 | 2 1 | 34 | | -0.243403 |
| 7 2 | 1 1 | 17 | | -0.655737 |
| 7 2 | 2 1 | 18 | | 0.243403 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.027993 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.027993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4610 %
Double Excitation Contribution (+/-): 0.1925 % / 1.3465 %
||T1||/||T2|| : 7.9985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.959309 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.026182 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.026182 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.032369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
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= 0.958168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879197 23.924161
2 0.900683 24.508831
3 0.958167 26.073058
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.354488938944371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8767 %
Double Excitation Contribution (+/-): 0.2824 % / 0.8409 %
||T1||/||T2|| : 9.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.233382 |
| 6 3 | 1 1 | 33 | | 0.623412 |
| 6 3 | 2 1 | 34 | | -0.269380 |
| 7 2 | 1 1 | 17 | | 0.623412 |
| 7 2 | 2 1 | 18 | | -0.269380 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006400 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006400 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004449 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009787 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004517 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007742 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006851 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007337 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005822 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005275 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006574 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.010576 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005219 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010075 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004698 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004607 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012204 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009935 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004959 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005568 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004393 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004298 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004607 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005822 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005275 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006574 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.010576 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006851 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007337 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005219 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010075 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004698 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005568 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004393 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009935 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004959 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.012204 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004298 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005256 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004676 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004387 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007660 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004671 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013416 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008513 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007208 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.015498 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.018993 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006749 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009537 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005272 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.007207 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.009722 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008175 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009539 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017222 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.006980 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012787 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004328 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004259 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006700 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007164 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015720 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.010032 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005256 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004676 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004387 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007742 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007208 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015720 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010032 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007660 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015498 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.018993 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006749 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009537 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005272 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007207 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009722 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008175 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009539 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004671 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.017222 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006980 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012787 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004328 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004259 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006700 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007164 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009787 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013416 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004517 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008513 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.007011 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.004239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3301 %
Double Excitation Contribution (+/-): 0.3487 % / 1.3212 %
||T1||/||T2|| : 7.6735
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 | 33 | | 0.655737 |
| 6 3 | 2 1 | 34 | | -0.243403 |
| 7 2 | 1 1 | 17 | | -0.655737 |
| 7 2 | 2 1 | 18 | | 0.243403 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.027993 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.027993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4610 %
Double Excitation Contribution (+/-): 0.1925 % / 1.3465 %
||T1||/||T2|| : 7.9985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.959309 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.026182 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.026182 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.032369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
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= 0.900683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879187 23.923893
2 0.900712 24.509609
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.411944621646469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8815 %
Double Excitation Contribution (+/-): 0.2809 % / 0.8376 %
||T1||/||T2|| : 9.4025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.233387 |
| 6 3 | 1 1 | 33 | | 0.623446 |
| 6 3 | 2 1 | 34 | | -0.269345 |
| 7 2 | 1 1 | 17 | | 0.623446 |
| 7 2 | 2 1 | 18 | | -0.269345 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006392 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006392 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004438 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009743 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004512 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007732 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006844 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007335 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005803 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005268 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006572 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.010556 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005208 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010067 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004696 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004599 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012136 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009916 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004960 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005559 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004389 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004291 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004599 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005803 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005268 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006572 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.010556 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006844 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007335 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005208 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010067 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004696 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005559 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004389 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009916 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004960 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.012136 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004291 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005250 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004672 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004385 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007653 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004671 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013364 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008502 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007200 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.015410 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.018902 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006714 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009493 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005263 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.007194 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.009705 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008163 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009527 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017138 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.006959 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012766 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004323 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004259 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006698 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007164 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015666 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.010020 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005250 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004672 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004385 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007732 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007200 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015666 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010020 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007653 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015410 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.018902 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006714 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009493 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005263 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007194 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009705 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008163 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009527 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004671 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.017138 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006959 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012766 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004323 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004259 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006698 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007164 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009743 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013364 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004512 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008502 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.006994 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3381 %
Double Excitation Contribution (+/-): 0.3467 % / 1.3152 %
||T1||/||T2|| : 7.6924
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 | 33 | | 0.655778 |
| 6 3 | 2 1 | 34 | | -0.243376 |
| 7 2 | 1 1 | 17 | | -0.655778 |
| 7 2 | 2 1 | 18 | | 0.243376 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.027878 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.027878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025783
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879185 23.923833
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.433471504603858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8831 %
Double Excitation Contribution (+/-): 0.2804 % / 0.8365 %
||T1||/||T2|| : 9.4092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.233391 |
| 6 3 | 1 1 | 33 | | 0.623458 |
| 6 3 | 2 1 | 34 | | -0.269331 |
| 7 2 | 1 1 | 17 | | 0.623458 |
| 7 2 | 2 1 | 18 | | -0.269331 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.006389 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.006389 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.004436 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009730 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004509 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007727 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.006839 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007334 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005798 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005264 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006571 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.010550 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005205 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010063 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.004695 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004597 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012117 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009909 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004959 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005556 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004387 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004289 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004597 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005798 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005264 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006571 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.010550 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.006839 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007334 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005205 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010063 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.004695 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005556 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004387 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009909 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004959 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.012117 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004289 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005245 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004668 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004384 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007649 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004670 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013348 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008497 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007195 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.015385 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.018876 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006704 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009481 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005260 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.007188 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.009699 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008157 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009523 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017115 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.006953 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012758 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004321 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.004257 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.006695 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007162 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015649 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.010014 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005245 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004668 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004384 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007727 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007195 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015649 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.010014 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007649 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015385 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.018876 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006704 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009481 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005260 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.007188 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.009699 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.008157 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009523 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004670 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.017115 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.006953 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012758 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004321 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.004257 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.006695 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007162 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009730 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013348 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004509 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.008497 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.006989 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | 0.004767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.004227
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9604753446
Total MP2 energy: -107.2933029517
Total CC2 energy: -107.2943336424
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6084094 | 16.55566 | 133530.418 | 96.75 |
| ^1Ag | 2 | 0.6352111 | 17.28497 | 139412.721 | 96.21 |
| ^1Ag | 3 | 0.7265148 | 19.76947 | 159451.569 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5462051 | 14.86300 | 119878.153 | 99.38 |
| ^3Ag | 2 | 0.6159963 | 16.76211 | 135195.565 | 98.60 |
| ^3Ag | 3 | 0.7138682 | 19.42534 | 156675.948 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6110688 | 16.62803 | 134114.094 | 96.39 |
| ^1B3u | 2 | 0.6225908 | 16.94156 | 136642.880 | 96.45 |
| ^1B3u | 3 | 0.9083873 | 24.71848 | 199367.972 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5443649 | 14.81292 | 119474.278 | 99.30 |
| ^3B3u | 2 | 0.6119063 | 16.65082 | 134297.908 | 98.77 |
| ^3B3u | 3 | 0.8810291 | 23.97402 | 193363.538 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6110688 | 16.62803 | 134114.094 | 96.39 |
| ^1B2u | 2 | 0.6225908 | 16.94156 | 136642.880 | 96.45 |
| ^1B2u | 3 | 0.9083873 | 24.71848 | 199367.972 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5443649 | 14.81292 | 119474.278 | 99.30 |
| ^3B2u | 2 | 0.6119063 | 16.65082 | 134297.908 | 98.77 |
| ^3B2u | 3 | 0.8810291 | 23.97402 | 193363.538 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9132580 | 24.85102 | 200436.970 | 96.57 |
| ^1B1g | 2 | 0.9179216 | 24.97792 | 201460.506 | 96.61 |
| ^1B1g | 3 | 1.0075208 | 27.41604 | 221125.257 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9047224 | 24.61875 | 198563.621 | 98.87 |
| ^3B1g | 2 | 0.9189612 | 25.00621 | 201688.676 | 98.77 |
| ^3B1g | 3 | 0.9942010 | 27.05358 | 218201.890 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5824446 | 15.84912 | 127831.809 | 96.60 |
| ^1B1u | 2 | 0.6257308 | 17.02700 | 137332.043 | 95.75 |
| ^1B1u | 3 | 0.6967480 | 18.95948 | 152918.516 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5386144 | 14.65644 | 118212.187 | 99.38 |
| ^3B1u | 2 | 0.6204052 | 16.88208 | 136163.195 | 98.71 |
| ^3B1u | 3 | 0.6878491 | 18.71733 | 150965.436 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5755748 | 15.66219 | 126324.076 | 96.70 |
| ^1B2g | 2 | 0.6284306 | 17.10047 | 137924.573 | 96.39 |
| ^1B2g | 3 | 0.9381819 | 25.52923 | 205907.123 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5636574 | 15.33790 | 123708.490 | 99.19 |
| ^3B2g | 2 | 0.5991167 | 16.30279 | 131490.914 | 98.94 |
| ^3B2g | 3 | 0.9133805 | 24.85435 | 200463.847 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5755748 | 15.66219 | 126324.076 | 96.70 |
| ^1B3g | 2 | 0.6284306 | 17.10047 | 137924.573 | 96.39 |
| ^1B3g | 3 | 0.9381819 | 25.52923 | 205907.123 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5636574 | 15.33790 | 123708.490 | 99.19 |
| ^3B3g | 2 | 0.5991167 | 16.30279 | 131490.914 | 98.94 |
| ^3B3g | 3 | 0.9133805 | 24.85435 | 200463.847 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9075112 | 24.69464 | 199175.687 | 97.19 |
| ^1Au | 2 | 0.9090325 | 24.73603 | 199509.573 | 96.94 |
| ^1Au | 3 | 0.9728024 | 26.47130 | 213505.446 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8818731 | 23.99699 | 193548.782 | 99.17 |
| ^3Au | 2 | 0.9081068 | 24.71084 | 199306.409 | 98.95 |
| ^3Au | 3 | 0.9648142 | 26.25393 | 211752.237 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.6859242866
2 ^1Ag -106.6591225411
3 ^1Ag -106.5678188320
1 ^3Ag -106.7481285833
2 ^3Ag -106.6783373187
3 ^3Ag -106.5804654898
1 ^1B3u -106.6832648615
2 ^1B3u -106.6717428649
3 ^1B3u -106.3859463151
1 ^3B3u -106.7499687732
2 ^3B3u -106.6824273442
3 ^3B3u -106.4133045312
1 ^1B2u -106.6832648615
2 ^1B2u -106.6717428649
3 ^1B2u -106.3859463151
1 ^3B2u -106.7499687732
2 ^3B2u -106.6824273442
3 ^3B2u -106.4133045312
1 ^1B1g -106.3810756037
2 ^1B1g -106.3764120303
3 ^1B1g -106.2868128276
1 ^3B1g -106.3896112073
2 ^3B1g -106.3753724114
3 ^3B1g -106.3001326689
1 ^1B1u -106.7118890591
2 ^1B1u -106.6686028055
3 ^1B1u -106.5975856125
1 ^3B1u -106.7557192837
2 ^3B1u -106.6739284693
3 ^3B1u -106.6064844989
1 ^1B2g -106.7187587961
2 ^1B2g -106.6659030422
3 ^1B2g -106.3561517504
1 ^3B2g -106.7306762830
2 ^3B2g -106.6952169518
3 ^3B2g -106.3809531418
1 ^1B3g -106.7187587961
2 ^1B3g -106.6659030422
3 ^1B3g -106.3561517504
1 ^3B3g -106.7306762830
2 ^3B3g -106.6952169518
3 ^3B3g -106.3809531418
1 ^1Au -106.3868224279
2 ^1Au -106.3853011317
3 ^1Au -106.3215312415
1 ^3Au -106.4124604959
2 ^3Au -106.3862268147
3 ^3Au -106.3295194519
Total SCF energy: -106.9604753446
Total RSTAR energy: -107.2943336424
Total CCSD energy: -107.3031108475
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6096959 | 16.59067 | 133812.777 | 96.17 |
| ^1Ag | 2 | 0.6368329 | 17.32910 | 139768.665 | 95.69 |
| ^1Ag | 3 | 0.7293713 | 19.84720 | 160078.486 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5453567 | 14.83991 | 119691.966 | 99.27 |
| ^3Ag | 2 | 0.6187403 | 16.83678 | 135797.799 | 98.56 |
| ^3Ag | 3 | 0.7159965 | 19.48325 | 157143.056 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6094481 | 16.58393 | 133758.385 | 95.61 |
| ^1B3u | 2 | 0.6235043 | 16.96641 | 136843.374 | 95.89 |
| ^1B3u | 3 | 0.9077350 | 24.70073 | 199224.798 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5428906 | 14.77281 | 119150.718 | 99.14 |
| ^3B3u | 2 | 0.6116961 | 16.64510 | 134251.774 | 98.65 |
| ^3B3u | 3 | 0.8799877 | 23.94568 | 193134.976 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6094481 | 16.58393 | 133758.385 | 95.61 |
| ^1B2u | 2 | 0.6235043 | 16.96641 | 136843.374 | 95.89 |
| ^1B2u | 3 | 0.9077350 | 24.70073 | 199224.798 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5428906 | 14.77281 | 119150.718 | 99.14 |
| ^3B2u | 2 | 0.6116961 | 16.64510 | 134251.774 | 98.65 |
| ^3B2u | 3 | 0.8799877 | 23.94568 | 193134.976 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9120187 | 24.81729 | 200164.971 | 96.05 |
| ^1B1g | 2 | 0.9161057 | 24.92850 | 201061.956 | 95.99 |
| ^1B1g | 3 | 1.0008152 | 27.23357 | 219653.550 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9028715 | 24.56838 | 198157.383 | 98.75 |
| ^3B1g | 2 | 0.9172112 | 24.95859 | 201304.598 | 98.66 |
| ^3B1g | 3 | 0.9887135 | 26.90426 | 216997.534 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5815085 | 15.82365 | 127626.372 | 95.69 |
| ^1B1u | 2 | 0.6283005 | 17.09693 | 137896.014 | 95.32 |
| ^1B1u | 3 | 0.6989255 | 19.01873 | 153396.412 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5376617 | 14.63052 | 118003.100 | 99.26 |
| ^3B1u | 2 | 0.6221125 | 16.92854 | 136537.921 | 98.67 |
| ^3B1u | 3 | 0.6902530 | 18.78274 | 151493.015 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5741067 | 15.62224 | 126001.846 | 95.89 |
| ^1B2g | 2 | 0.6288366 | 17.11151 | 138013.682 | 95.81 |
| ^1B2g | 3 | 0.9397951 | 25.57312 | 206261.175 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5617727 | 15.28661 | 123294.853 | 99.04 |
| ^3B2g | 2 | 0.5987482 | 16.29277 | 131410.039 | 98.81 |
| ^3B2g | 3 | 0.9136398 | 24.86140 | 200520.760 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5741067 | 15.62224 | 126001.846 | 95.89 |
| ^1B3g | 2 | 0.6288366 | 17.11151 | 138013.682 | 95.81 |
| ^1B3g | 3 | 0.9397951 | 25.57312 | 206261.175 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5617727 | 15.28661 | 123294.853 | 99.04 |
| ^3B3g | 2 | 0.5987482 | 16.29277 | 131410.039 | 98.81 |
| ^3B3g | 3 | 0.9136398 | 24.86140 | 200520.760 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9055790 | 24.64206 | 198751.614 | 96.00 |
| ^1Au | 2 | 0.9064655 | 24.66618 | 198946.189 | 96.83 |
| ^1Au | 3 | 0.9675910 | 26.32949 | 212361.671 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8803793 | 23.95634 | 193220.919 | 99.12 |
| ^3Au | 2 | 0.9039546 | 24.59786 | 198395.110 | 98.73 |
| ^3Au | 3 | 0.9589545 | 26.09448 | 210466.175 | 98.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.6934149678
2 ^1Ag -106.6662779463
3 ^1Ag -106.5737395923
1 ^3Ag -106.7577541187
2 ^3Ag -106.6843705407
3 ^3Ag -106.5871143930
1 ^1B3u -106.6936627960
2 ^1B3u -106.6796065534
3 ^1B3u -106.3953758679
1 ^3B3u -106.7602202246
2 ^3B3u -106.6914147512
3 ^3B3u -106.4231231412
1 ^1B2u -106.6936627960
2 ^1B2u -106.6796065534
3 ^1B2u -106.3953758679
1 ^3B2u -106.7602202246
2 ^3B2u -106.6914147512
3 ^3B2u -106.4231231412
1 ^1B1g -106.3910921243
2 ^1B1g -106.3870051613
3 ^1B1g -106.3022956247
1 ^3B1g -106.4002393690
2 ^3B1g -106.3858996011
3 ^3B1g -106.3143973250
1 ^1B1u -106.7216023049
2 ^1B1u -106.6748103702
3 ^1B1u -106.6041853601
1 ^3B1u -106.7654491575
2 ^3B1u -106.6809982982
3 ^3B1u -106.6128578756
1 ^1B2g -106.7290041904
2 ^1B2g -106.6742742358
3 ^1B2g -106.3633157759
1 ^3B2g -106.7413381571
2 ^3B2g -106.7043626500
3 ^3B2g -106.3894710305
1 ^1B3g -106.7290041904
2 ^1B3g -106.6742742358
3 ^1B3g -106.3633157759
1 ^3B3g -106.7413381571
2 ^3B3g -106.7043626500
3 ^3B3g -106.3894710305
1 ^1Au -106.3975318516
2 ^1Au -106.3966453061
3 ^1Au -106.3355198717
1 ^3Au -106.4227315540
2 ^3Au -106.3991562071
3 ^3Au -106.3441563853
Total SCF energy: -106.9604753446
Total RSTAR energy: -107.3031108475
Total CC3 energy: -107.3126562212
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6088812 | 16.56850 | 133633.983 | 95.33 |
| ^1Ag | 2 | 0.6339614 | 17.25097 | 139138.446 | 94.56 |
| ^1Ag | 3 | 0.7267907 | 19.77698 | 159512.123 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5454853 | 14.84341 | 119720.182 | 99.12 |
| ^3Ag | 2 | 0.6169915 | 16.78919 | 135413.974 | 98.14 |
| ^3Ag | 3 | 0.7140171 | 19.42939 | 156708.641 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6083667 | 16.55450 | 133521.067 | 94.61 |
| ^1B3u | 2 | 0.6220822 | 16.92772 | 136531.259 | 94.87 |
| ^1B3u | 3 | 0.9040053 | 24.59923 | 198406.221 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5433830 | 14.78620 | 119258.780 | 98.98 |
| ^3B3u | 2 | 0.6102018 | 16.60443 | 133923.807 | 98.29 |
| ^3B3u | 3 | 0.8785130 | 23.90556 | 192811.325 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6083667 | 16.55450 | 133521.067 | 94.61 |
| ^1B2u | 2 | 0.6220822 | 16.92772 | 136531.259 | 94.87 |
| ^1B2u | 3 | 0.9040053 | 24.59923 | 198406.221 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5433830 | 14.78620 | 119258.780 | 98.98 |
| ^3B2u | 2 | 0.6102018 | 16.60443 | 133923.807 | 98.29 |
| ^3B2u | 3 | 0.8785130 | 23.90556 | 192811.325 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9085855 | 24.72387 | 199411.464 | 94.87 |
| ^1B1g | 2 | 0.9126362 | 24.83409 | 200300.488 | 94.75 |
| ^1B1g | 3 | 0.9980317 | 27.15782 | 219042.628 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8999868 | 24.48989 | 197524.261 | 98.34 |
| ^3B1g | 2 | 0.9138109 | 24.86606 | 200558.307 | 98.20 |
| ^3B1g | 3 | 0.9872968 | 26.86571 | 216686.590 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5803808 | 15.79296 | 127378.853 | 94.81 |
| ^1B1u | 2 | 0.6261657 | 17.03884 | 137427.496 | 94.09 |
| ^1B1u | 3 | 0.6977960 | 18.98799 | 153148.513 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5378715 | 14.63623 | 118049.156 | 99.12 |
| ^3B1u | 2 | 0.6209114 | 16.89586 | 136274.307 | 98.29 |
| ^3B1u | 3 | 0.6892663 | 18.75589 | 151276.471 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5738157 | 15.61432 | 125937.979 | 95.04 |
| ^1B2g | 2 | 0.6272739 | 17.06899 | 137670.714 | 94.79 |
| ^1B2g | 3 | 0.9356117 | 25.45929 | 205343.021 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5618580 | 15.28894 | 123313.585 | 98.84 |
| ^3B2g | 2 | 0.5977957 | 16.26685 | 131200.980 | 98.52 |
| ^3B2g | 3 | 0.9106357 | 24.77966 | 199861.430 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5738157 | 15.61432 | 125937.979 | 95.04 |
| ^1B3g | 2 | 0.6272739 | 17.06899 | 137670.714 | 94.79 |
| ^1B3g | 3 | 0.9356117 | 25.45929 | 205343.021 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5618580 | 15.28894 | 123313.585 | 98.84 |
| ^3B3g | 2 | 0.5977957 | 16.26685 | 131200.980 | 98.52 |
| ^3B3g | 3 | 0.9106357 | 24.77966 | 199861.430 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9024488 | 24.55688 | 198064.606 | 94.88 |
| ^1Au | 2 | 0.9040145 | 24.59949 | 198408.249 | 96.06 |
| ^1Au | 3 | 0.9669759 | 26.31275 | 212226.671 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8791847 | 23.92383 | 192958.740 | 98.88 |
| ^3Au | 2 | 0.9007116 | 24.50961 | 197683.344 | 98.34 |
| ^3Au | 3 | 0.9581673 | 26.07306 | 210293.409 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.7037749886
2 ^1Ag -106.6786948101
3 ^1Ag -106.5858655052
1 ^3Ag -106.7671709304
2 ^3Ag -106.6956647523
3 ^3Ag -106.5986391083
1 ^1B3u -106.7042894724
2 ^1B3u -106.6905740275
3 ^1B3u -106.4086509556
1 ^3B3u -106.7692732309
2 ^3B3u -106.7024544508
3 ^3B3u -106.4341431764
1 ^1B2u -106.7042894724
2 ^1B2u -106.6905740275
3 ^1B2u -106.4086509556
1 ^3B2u -106.7692732309
2 ^3B2u -106.7024544508
3 ^3B2u -106.4341431764
1 ^1B1g -106.4040707314
2 ^1B1g -106.4000200365
3 ^1B1g -106.3146245658
1 ^3B1g -106.4126694601
2 ^3B1g -106.3988453281
3 ^3B1g -106.3253594640
1 ^1B1u -106.7322754587
2 ^1B1u -106.6864904726
3 ^1B1u -106.6148602442
1 ^3B1u -106.7747846859
2 ^3B1u -106.6917447867
3 ^3B1u -106.6233898955
1 ^1B2g -106.7388405642
2 ^1B2g -106.6853822877
3 ^1B2g -106.3770445668
1 ^3B2g -106.7507981803
2 ^3B2g -106.7148605655
3 ^3B2g -106.4020205343
1 ^1B3g -106.7388405642
2 ^1B3g -106.6853822877
3 ^1B3g -106.3770445668
1 ^3B3g -106.7507981803
2 ^3B3g -106.7148605655
3 ^3B3g -106.4020205343
1 ^1Au -106.4102074682
2 ^1Au -106.4086417144
3 ^1Au -106.3456803476
1 ^3Au -106.4334715046
2 ^3Au -106.4119446216
3 ^3Au -106.3544889389
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 29534.287 7432.308
Date and time (Linux) : Thu Jan 23 22:29:28 2020
Host name : nazare091.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 12 minutes 18 seconds
Total wall time used in DALTON: 2 hours 3 minutes 53 seconds
Date and time (Linux) : Thu Jan 23 22:29:28 2020
Host name : nazare091.cluster
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