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BSE-PES/Data/diatomics/N2/QZ/n2_n2-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +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 20:04:57 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*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 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.50000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 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: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.960630 0.000000 1.000000 0.000000
IC 1.960630 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 257763.57 MHz ( 8.598067 cm-1)
@ Nuclear repulsion energy : 49.000000000000 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 2.43 seconds
Total CPU time used in HERMIT: 2.62 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
-16.348879 -1.433010 -0.191877
Huckel EHT eigenvalues for symmetry : 2
-0.789252
Huckel EHT eigenvalues for symmetry : 3
-0.789252
Huckel EHT eigenvalues for symmetry : 5
-15.543917 -0.747379 -0.012537
Huckel EHT eigenvalues for symmetry : 6
-0.228148
Huckel EHT eigenvalues for symmetry : 7
-0.228148
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:04:57 2020
Host name : nazare053.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 | 2 1 1 0 2 0 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 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 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -100.814299841 8.09D+00 -1.01D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.897457
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.200786310 4.12D+00 -3.39D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.815911
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -104.543804764 5.71D-01 -3.43D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.858428
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -104.557455707 9.07D-02 -1.37D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863546
@ MULPOP N _1 0.00; N _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -104.558230982 1.70D-02 -7.75D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863787
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -104.558260678 3.75D-03 -2.97D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863830
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -104.558261456 3.27D-04 -7.78D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863802
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -104.558261467 6.22D-05 -1.07D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863803
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -104.558261467 5.98D-06 -3.68D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863802
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 10 -104.558261467 7.26D-07 -4.97D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -104.558261466966 7.26D-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 -16.06125280 -1.43311152 -0.59184284 0.28464700 0.39864857
0.80046776 1.09052168 1.14960586 1.96075007 2.52089519
2.80261107 3.08313393 3.23411761 3.70363235 5.51986266
6.18656979 6.73677678 6.78073789 8.15630215 8.24650427
9.16926370 9.93415268 10.35534118
2 B3u -1.13302773 0.28604237 1.10609822 1.19636493 2.50011758
2.69251727 2.92761017 4.74727456 7.19494062 7.59776493
8.54285798 8.63070210 9.58075790 14.00832992 16.52843182
25.91974157
3 B2u -1.13302774 0.28604237 1.10609822 1.19636493 2.50011758
2.69251727 2.92761017 4.74727456 7.19494061 7.59776493
8.54285798 8.63070210 9.58075790 14.00832992 16.52843182
25.91974157
4 B1g 0.80046776 2.52089519 3.23411761 6.73677678 6.78073789
8.24650427 9.93415268 11.76956105
5 B1u -15.52756088 -0.54798333 0.27145901 0.62797477 1.02870191
1.15859850 1.43778939 2.24688332 2.68695568 2.78611907
3.58458467 4.19554415 4.61120411 5.04074425 6.97968894
7.88196998 7.94491967 8.14130096 8.15656800 10.24681907
10.87252949 14.05455249
6 B2g 0.34615617 0.79408835 1.51162814 2.49840094 3.17157404
3.23971998 3.99125172 5.84367933 7.89829544 8.37477696
9.66720052 11.51223978 11.86433581 14.54812693 20.33238682
30.79912271
7 B3g 0.34615617 0.79408835 1.51162813 2.49840094 3.17157404
3.23971998 3.99125172 5.84367933 7.89829544 8.37477696
9.66720051 11.51223978 11.86433581 14.54812692 20.33238682
30.79912270
8 Au 1.15859850 2.78611907 5.04074425 7.94491967 8.15656800
10.24681907 14.81470236 18.50157512
E(LUMO) : 0.27145901 au (symmetry 5)
- E(HOMO) : -0.54798333 au (symmetry 5)
------------------------------------------
gap : 0.81944234 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.615 0.325
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -104.558261466966
@ Nuclear repulsion: 49.000000000000
@ Electronic energy: -153.558261466966
@ Final gradient norm: 0.000000725760
Date and time (Linux) : Thu Jan 23 20:04:58 2020
Host name : nazare053.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 0.7047 -0.0122 -0.0044 0.0377 -0.0260 0.0000 -0.0359
2 N :s 0.0722 1.0389 -0.2819 0.0173 0.0480 -0.0000 -0.2645
3 N :s 0.0293 -0.0977 0.0717 -0.1829 1.1102 -0.0000 2.6061
4 N :s -0.0256 -0.3273 0.2966 2.0188 1.8178 0.0000 8.2398
5 N :s -0.0164 -0.2545 0.3368 2.9168 -1.3581 0.0000 0.2213
6 N :pz -0.1315 -0.5735 1.2135 -0.3405 -0.2126 -0.0000 0.6191
7 N :pz 0.0786 0.0419 -0.1186 -0.2366 -0.2718 -0.0000 -1.6628
8 N :pz 0.0276 0.3141 -0.3473 2.9234 4.0919 0.0000 16.4316
9 N :pz 0.0317 0.1379 -0.1449 0.9571 3.8171 0.0000 3.7510
10 N :dxx -0.0067 0.0018 0.0088 -0.0150 0.0120 0.0937 0.0234
11 N :dyy -0.0067 0.0018 0.0088 -0.0150 0.0120 -0.0937 0.0234
12 N :dzz 0.0136 0.0038 -0.0221 0.0385 0.0030 0.0000 0.0519
13 N :dxx 0.0074 0.0023 -0.0110 -0.2046 0.0494 -0.4354 -0.2069
14 N :dyy 0.0074 0.0023 -0.0110 -0.2046 0.0494 0.4354 -0.2069
15 N :dzz -0.0806 0.0169 0.0772 -0.9595 -0.1049 -0.0000 -1.9469
16 N :dxx -0.0024 0.0052 -0.0093 -0.4761 0.5147 0.3044 0.4539
17 N :dyy -0.0024 0.0052 -0.0093 -0.4761 0.5147 -0.3044 0.4539
18 N :dzz -0.0005 -0.0055 -0.0086 -1.3288 -0.7992 -0.0000 -4.1538
19 N :fxxz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 -0.0043 -0.0124
20 N :fyyz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 0.0043 -0.0124
21 N :fzzz -0.0000 -0.0026 0.0000 0.0606 -0.0001 0.0000 0.0979
22 N :fxxz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 -0.0113 -0.8705
23 N :fyyz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 0.0113 -0.8705
24 N :fzzz 0.0083 -0.0121 0.0032 -0.0111 -0.0838 -0.0000 -0.4228
25 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 0.0409 0.0141
26 N :g500 -0.0021 0.0005 0.0025 -0.0032 0.0131 0.0000 0.0283
27 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 0.0514 0.0972
28 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 -0.0409 0.0141
29 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 -0.0514 0.0972
30 N :g500 0.0066 -0.0009 -0.0078 0.0375 -0.0062 0.0000 0.0480
Orbital 8 9 10 11 12 13
1 N :s 0.0994 -0.2080 0.0000 0.0459 -0.2775 0.0000
2 N :s 0.8406 -0.7203 0.0000 -0.5193 -0.9511 0.0000
3 N :s -1.5990 5.7811 -0.0000 -3.0642 1.8247 -0.0000
4 N :s 4.8030 16.2090 0.0000 14.5070 1.8138 -0.0000
5 N :s 3.7512 -0.0255 0.0000 3.3714 -0.7554 0.0000
6 N :pz 0.2348 -0.6065 0.0000 0.2559 0.6468 -0.0000
7 N :pz -0.5350 -5.8871 0.0000 -2.7181 -3.9911 0.0000
8 N :pz 2.9640 44.0285 -0.0000 11.9961 17.2353 -0.0000
9 N :pz -1.1517 3.0451 -0.0000 -0.9725 -0.6982 0.0000
10 N :dxx -0.0326 0.0426 0.2010 -0.0620 0.0743 -0.0396
11 N :dyy -0.0326 0.0426 -0.2010 -0.0620 0.0743 0.0396
12 N :dzz 0.0826 0.3295 -0.0000 0.2590 0.2008 -0.0000
13 N :dxx -0.5138 -0.4633 -1.3902 -1.1607 0.1538 0.5133
14 N :dyy -0.5138 -0.4633 1.3902 -1.1607 0.1538 -0.5133
15 N :dzz -1.9900 -5.5974 -0.0000 -5.4733 -1.6189 0.0000
16 N :dxx -1.3391 0.6743 0.2720 -1.4987 0.4346 -0.0824
17 N :dyy -1.3391 0.6743 -0.2720 -1.4987 0.4346 0.0824
18 N :dzz -1.5936 -7.1774 -0.0000 -2.5053 -0.8761 0.0000
19 N :fxxz 0.0184 -0.0664 -0.0058 0.0126 -0.0934 -0.0370
20 N :fyyz 0.0184 -0.0664 0.0058 0.0126 -0.0934 0.0370
21 N :fzzz 0.1325 0.2531 0.0000 0.3228 0.0233 0.0000
22 N :fxxz -0.1311 -2.7831 0.0374 -0.8942 -1.4939 0.5633
23 N :fyyz -0.1311 -2.7831 -0.0374 -0.8942 -1.4939 -0.5633
24 N :fzzz -0.0399 -1.9460 0.0000 -0.7380 -1.7566 0.0000
25 N :g500 -0.0092 0.0266 0.1073 -0.0204 0.0141 -0.0135
26 N :g500 -0.0185 0.0533 -0.0000 -0.0407 0.0283 -0.0000
27 N :g500 0.1125 0.3127 0.1373 0.3081 0.1129 -0.0816
28 N :g500 -0.0092 0.0266 -0.1073 -0.0204 0.0141 0.0135
29 N :g500 0.1125 0.3127 -0.1373 0.3081 0.1129 0.0816
30 N :g500 0.0869 0.2169 0.0000 0.2530 0.1219 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.9628 -0.2322 0.5639 -0.3652 -0.0000 0.0696 0.5879
2 N :px -0.0565 0.5481 1.1136 -1.6447 0.0000 0.4144 -2.4350
3 N :px -0.3153 -2.2702 -6.3231 3.7703 0.0000 4.5902 6.7063
4 N :px -0.2060 0.9635 0.7203 -0.2250 -0.0000 -0.4645 -0.5827
5 N :dxz -0.0533 0.0015 -0.0948 -0.0027 0.0000 0.0153 -0.0241
6 N :dxz 0.0716 0.0615 0.2472 -0.0814 -0.0000 -0.1692 -0.1835
7 N :dxz -0.0168 -0.0435 -1.1214 -1.8936 0.0000 1.8234 -1.1036
8 N :fxxx -0.0014 0.0154 0.0349 -0.0165 0.0128 -0.0501 -0.0590
9 N :fxyy -0.0014 0.0154 0.0349 -0.0165 -0.0383 -0.0501 -0.0590
10 N :fxzz 0.0067 0.0046 0.0341 0.0290 -0.0000 -0.1312 0.0039
11 N :fxxx 0.0079 0.2484 0.6003 -0.5586 -0.1167 -0.3738 -1.1243
12 N :fxyy 0.0079 0.2484 0.6003 -0.5586 0.3500 -0.3738 -1.1243
13 N :fxzz 0.0043 0.2593 0.8675 -0.0646 -0.0000 -1.6389 -0.3243
14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 0.0336 -0.0000
15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 0.0336 -0.0000
16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 0.0000 0.1458 -0.0693
Orbital 8 9 10 11
1 N :px 0.0320 -2.7823 0.0000 1.9306
2 N :px 2.2117 2.5916 -0.0000 1.1941
3 N :px 1.5210 5.9345 -0.0000 -1.9576
4 N :px -0.1614 0.3844 -0.0000 -0.4529
5 N :dxz 0.1438 0.2622 -0.0000 0.0214
6 N :dxz 0.9804 -0.2415 0.0000 -0.2051
7 N :dxz 1.4236 0.5676 -0.0000 0.8542
8 N :fxxx -0.0211 -0.0836 0.0549 -0.1655
9 N :fxyy -0.0211 -0.0836 -0.1647 -0.1655
10 N :fxzz -0.1767 -0.4513 0.0000 -0.0024
11 N :fxxx 0.0347 -0.6223 -0.0424 0.3065
12 N :fxyy 0.0347 -0.6223 0.1271 0.3065
13 N :fxzz -1.6233 -1.2430 0.0000 -0.5785
14 N :g500 0.0799 -0.0188 -0.1084 0.0097
15 N :g500 0.0799 -0.0188 0.3251 0.0097
16 N :g500 0.2205 0.3971 -0.0000 0.3643
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.9628 -0.2322 0.5639 -0.3652 -0.0000 -0.0696 0.5879
2 N :py -0.0565 0.5481 1.1136 -1.6447 -0.0000 -0.4144 -2.4350
3 N :py -0.3153 -2.2702 -6.3231 3.7703 -0.0000 -4.5902 6.7063
4 N :py -0.2060 0.9635 0.7203 -0.2250 0.0000 0.4645 -0.5827
5 N :dyz -0.0533 0.0015 -0.0948 -0.0027 -0.0000 -0.0153 -0.0241
6 N :dyz 0.0716 0.0615 0.2472 -0.0814 0.0000 0.1692 -0.1835
7 N :dyz -0.0168 -0.0435 -1.1214 -1.8936 -0.0000 -1.8234 -1.1036
8 N :fxxy -0.0014 0.0154 0.0349 -0.0165 -0.0383 0.0501 -0.0590
9 N :fyyy -0.0014 0.0154 0.0349 -0.0165 0.0128 0.0501 -0.0590
10 N :fyzz 0.0067 0.0046 0.0341 0.0290 0.0000 0.1312 0.0039
11 N :fxxy 0.0079 0.2484 0.6003 -0.5586 0.3500 0.3738 -1.1243
12 N :fyyy 0.0079 0.2484 0.6003 -0.5586 -0.1167 0.3738 -1.1243
13 N :fyzz 0.0043 0.2593 0.8675 -0.0646 0.0000 1.6389 -0.3243
14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 -0.0336 -0.0000
15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 -0.0336 -0.0000
16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 -0.0000 -0.1458 -0.0693
Orbital 8 9 10 11
1 N :py 0.0320 -2.7823 0.0000 1.9306
2 N :py 2.2117 2.5916 0.0000 1.1941
3 N :py 1.5210 5.9345 -0.0000 -1.9576
4 N :py -0.1614 0.3844 -0.0000 -0.4529
5 N :dyz 0.1438 0.2622 -0.0000 0.0214
6 N :dyz 0.9804 -0.2415 0.0000 -0.2051
7 N :dyz 1.4236 0.5676 0.0000 0.8542
8 N :fxxy -0.0211 -0.0836 -0.1647 -0.1655
9 N :fyyy -0.0211 -0.0836 0.0549 -0.1655
10 N :fyzz -0.1767 -0.4513 0.0000 -0.0024
11 N :fxxy 0.0347 -0.6223 0.1271 0.3065
12 N :fyyy 0.0347 -0.6223 -0.0424 0.3065
13 N :fyzz -1.6233 -1.2430 -0.0000 -0.5785
14 N :g500 0.0799 -0.0188 0.3251 0.0097
15 N :g500 0.0799 -0.0188 -0.1084 0.0097
16 N :g500 0.2205 0.3971 0.0000 0.3643
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1874 -0.4020 -0.0791 -0.0000 2.0098 -0.2047 -1.5419
2 N :dxy -0.8707 2.7805 1.0267 0.0000 -9.4356 -0.5557 10.4463
3 N :dxy 0.6087 -0.5440 -0.1647 -0.0000 0.7015 0.0373 -0.5122
4 N :fxyz -0.0086 0.0116 -0.0740 0.0000 -0.1455 0.5563 0.0491
5 N :fxyz -0.0226 -0.0749 1.1266 0.0000 -0.2699 -0.8366 -0.1083
6 N :g500 0.0818 -0.2145 -0.0270 -0.1672 0.9069 -0.0502 -1.1970
7 N :g500 0.0818 -0.2145 -0.0270 0.1672 0.9069 -0.0502 -1.1970
8 N :g500 0.1028 -0.2747 -0.1633 -0.0000 1.3379 0.5789 -1.1086
Orbital 8
1 N :dxy 1.6980
2 N :dxy -4.1396
3 N :dxy 0.2449
4 N :fxyz 0.4802
5 N :fxyz 0.3739
6 N :g500 0.5591
7 N :g500 0.5591
8 N :g500 -0.2574
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7138 -0.0011 0.0196 -0.0805 -0.0965 0.0000 0.0982
2 N :s -0.0112 0.5416 0.2698 -0.5051 -0.1054 0.0000 0.1560
3 N :s 0.0040 -0.0321 1.3566 -10.0800 -11.8556 0.0000 13.1355
4 N :s -0.0216 -0.2772 17.8234 -65.0496-105.8789 0.0000 48.4812
5 N :s -0.0207 -1.1423 69.7155 159.8367 -15.6681 0.0000-158.3191
6 N :pz -0.0472 0.4038 0.1985 -0.1384 0.0599 -0.0000 -0.3314
7 N :pz 0.0374 0.0695 -2.7651 -3.8254 5.0225 -0.0000 9.1118
8 N :pz 0.0073 -0.0288 -3.8769 38.6137 41.8741 -0.0000 -49.1542
9 N :pz 0.0146 0.2173 -12.3609 -23.2763 4.0931 -0.0000 21.8280
10 N :dxx -0.0022 0.0010 0.0068 0.0558 0.0275 -0.0252 -0.0896
11 N :dyy -0.0022 0.0010 0.0068 0.0558 0.0275 0.0252 -0.0896
12 N :dzz 0.0027 0.0007 -0.0241 0.0103 0.0652 -0.0000 -0.0072
13 N :dxx 0.0005 0.0154 -0.4314 -0.9043 0.5392 -0.3751 1.8621
14 N :dyy 0.0005 0.0154 -0.4314 -0.9043 0.5392 0.3751 1.8621
15 N :dzz -0.0143 -0.0022 0.6701 -1.1882 -2.8220 0.0000 0.9698
16 N :dxx 0.0035 0.0611 -1.8854 -8.1754 -1.1376 -1.4336 12.3298
17 N :dyy 0.0035 0.0611 -1.8854 -8.1754 -1.1376 1.4336 12.3298
18 N :dzz 0.0032 0.0396 -0.8291 -9.7473 -5.6631 0.0000 12.2226
19 N :fxxz -0.0006 -0.0007 0.0392 0.0308 -0.0860 0.0487 -0.0910
20 N :fyyz -0.0006 -0.0007 0.0392 0.0308 -0.0860 -0.0487 -0.0910
21 N :fzzz -0.0011 0.0001 0.0044 -0.0053 -0.0158 0.0000 0.0050
22 N :fxxz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 0.4143 4.5863
23 N :fyyz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 -0.4143 4.5863
24 N :fzzz 0.0038 0.0175 -0.4651 -2.6057 -0.6654 -0.0000 4.4935
25 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 -0.0023 -0.0828
26 N :g500 -0.0008 -0.0006 0.0324 0.0863 -0.0240 0.0000 -0.1656
27 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 -0.0447 0.0672
28 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 0.0023 -0.0828
29 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 0.0447 0.0672
30 N :g500 0.0011 0.0006 -0.0504 -0.0483 0.1016 -0.0000 0.1238
Orbital 8 9 10 11 12
1 N :s -0.1930 -0.1779 -0.0000 -0.1397 0.1560
2 N :s -1.1656 -1.0294 -0.0000 -0.5202 0.1252
3 N :s -18.1215 -19.7079 -0.0000 23.8611 35.1384
4 N :s -178.1421 -15.2817 -0.0000-171.8779 156.4350
5 N :s -21.2870 132.0722 0.0000 -13.1746 42.5812
6 N :pz -0.3846 -0.3926 -0.0000 0.2877 0.5878
7 N :pz 9.1657 -16.1700 -0.0000 -1.9808 -24.5469
8 N :pz 69.0567 65.4221 0.0000 41.7282 -48.8376
9 N :pz 4.5856 -17.0732 -0.0000 1.8032 -6.8240
10 N :dxx 0.0297 0.1538 0.0200 0.0457 -0.0359
11 N :dyy 0.0297 0.1538 -0.0200 0.0457 -0.0359
12 N :dzz 0.1654 -0.0362 -0.0000 0.3548 -0.1101
13 N :dxx 0.9947 -3.0006 1.0171 -0.6948 -3.2475
14 N :dyy 0.9947 -3.0006 -1.0171 -0.6948 -3.2475
15 N :dzz -4.7661 -1.0819 -0.0000 1.4353 9.1991
16 N :dxx -0.6741 -14.7758 1.3578 2.0724 -2.6778
17 N :dyy -0.6741 -14.7758 -1.3578 2.0724 -2.6778
18 N :dzz -6.6438 -14.6446 -0.0000 -0.5173 2.4844
19 N :fxxz -0.1340 0.1429 -0.1360 0.2813 0.3792
20 N :fyyz -0.1340 0.1429 0.1360 0.2813 0.3792
21 N :fzzz -0.0190 -0.0142 -0.0000 0.0236 0.0406
22 N :fxxz -1.0566 -7.6941 -1.1076 3.4758 -0.0999
23 N :fyyz -1.0566 -7.6941 1.1076 3.4758 -0.0999
24 N :fzzz -0.8267 -7.4480 -0.0000 0.5706 -1.1779
25 N :g500 -0.0230 0.1367 -0.0051 0.0630 0.1054
26 N :g500 -0.0460 0.2734 0.0000 0.1259 0.2108
27 N :g500 0.1594 -0.1217 0.1002 0.0485 -0.3155
28 N :g500 -0.0230 0.1367 0.0051 0.0630 0.1054
29 N :g500 0.1594 -0.1217 -0.1002 0.0485 -0.3155
30 N :g500 0.2047 -0.2300 -0.0000 0.2005 -0.4035
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.1189 -0.5150 0.5482 -0.8805 0.0000 0.6502 0.6357
2 N :px 0.9354 1.5914 1.3055 -6.0609 -0.0000 -8.2900 -13.0617
3 N :px 3.9553 8.6537 30.9479 67.6245 -0.0000 1.0232 76.9408
4 N :px 4.1936 4.3416 4.2875 2.5014 -0.0000 -2.4624 0.9208
5 N :dxz 0.0193 0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012
6 N :dxz -1.1462 -2.1661 -4.1921 -3.0794 0.0000 6.2432 2.9697
7 N :dxz -1.4991 -3.2608 -7.6896 -10.6650 0.0000 2.4177 -9.8887
8 N :fxxx -0.0171 -0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522
9 N :fxyy -0.0171 -0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522
10 N :fxzz 0.0562 0.1035 0.1539 -0.0264 -0.0000 -0.3701 -0.4349
11 N :fxxx -0.0100 -0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006
12 N :fxyy -0.0100 -0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006
13 N :fxzz 0.1748 0.2764 -0.2405 -3.0683 -0.0000 -2.4891 -4.9495
14 N :g500 0.0583 0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946
15 N :g500 0.0583 0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946
16 N :g500 0.0377 0.0598 0.0769 -0.1163 -0.0000 -0.2242 -0.4574
Orbital 8 9 10
1 N :px -1.2046 0.0000 2.1416
2 N :px -22.8315 -0.0000 -7.2350
3 N :px 22.5085 -0.0000 -23.1795
4 N :px -1.4073 -0.0000 -1.5470
5 N :dxz -0.3300 -0.0000 0.0026
6 N :dxz 19.3398 0.0000 9.2989
7 N :dxz 0.1033 0.0000 3.7330
8 N :fxxx 0.2309 -0.0144 0.1784
9 N :fxyy 0.2309 0.0433 0.1784
10 N :fxzz -1.0797 -0.0000 -0.2976
11 N :fxxx -3.5681 -0.2581 1.3183
12 N :fxyy -3.5681 0.7743 1.3183
13 N :fxzz -5.0894 -0.0000 -0.1923
14 N :g500 -1.1936 0.2564 -0.7681
15 N :g500 -1.1936 -0.7692 -0.7681
16 N :g500 -0.7869 -0.0000 -0.1192
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.1189 0.5150 0.5482 -0.8805 -0.0000 0.6502 0.6357
2 N :py 0.9354 -1.5914 1.3055 -6.0609 0.0000 -8.2900 -13.0617
3 N :py 3.9553 -8.6537 30.9479 67.6245 0.0000 1.0232 76.9408
4 N :py 4.1936 -4.3416 4.2875 2.5014 0.0000 -2.4624 0.9208
5 N :dyz 0.0193 -0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012
6 N :dyz -1.1462 2.1661 -4.1921 -3.0794 -0.0000 6.2432 2.9697
7 N :dyz -1.4991 3.2608 -7.6896 -10.6650 -0.0000 2.4177 -9.8887
8 N :fxxy -0.0171 0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522
9 N :fyyy -0.0171 0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522
10 N :fyzz 0.0562 -0.1035 0.1539 -0.0264 0.0000 -0.3701 -0.4349
11 N :fxxy -0.0100 0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006
12 N :fyyy -0.0100 0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006
13 N :fyzz 0.1748 -0.2764 -0.2405 -3.0683 0.0000 -2.4891 -4.9495
14 N :g500 0.0583 -0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946
15 N :g500 0.0583 -0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946
16 N :g500 0.0377 -0.0598 0.0769 -0.1163 0.0000 -0.2242 -0.4574
Orbital 8 9 10
1 N :py -1.2046 -0.0000 2.1416
2 N :py -22.8315 0.0000 -7.2350
3 N :py 22.5085 0.0000 -23.1795
4 N :py -1.4073 0.0000 -1.5470
5 N :dyz -0.3300 0.0000 0.0026
6 N :dyz 19.3398 -0.0000 9.2989
7 N :dyz 0.1033 -0.0000 3.7330
8 N :fxxy 0.2309 0.0433 0.1784
9 N :fyyy 0.2309 -0.0144 0.1784
10 N :fyzz -1.0797 0.0000 -0.2976
11 N :fxxy -3.5681 0.7743 1.3183
12 N :fyyy -3.5681 -0.2581 1.3183
13 N :fyzz -5.0894 0.0000 -0.1923
14 N :g500 -1.1936 -0.7692 -0.7681
15 N :g500 -1.1936 0.2564 -0.7681
16 N :g500 -0.7869 0.0000 -0.1192
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.0504 0.0400 0.1842 -0.0913 0.0000 0.0141 1.1677
2 N :dxy 0.7502 2.0342 3.8519 6.9443 -0.0000 -0.0867 -21.4855
3 N :dxy 2.8672 2.7157 1.8348 1.3228 -0.0000 0.9347 -1.0930
4 N :fxyz -0.0975 -0.2721 -0.3927 -0.7960 0.0000 -0.8665 3.5767
5 N :fxyz -0.8286 -2.2153 -2.5168 -2.1349 0.0000 -1.3833 3.4319
6 N :g500 0.0046 -0.0101 0.0496 -0.4070 0.2858 0.3675 1.5546
7 N :g500 0.0046 -0.0101 0.0496 -0.4070 -0.2858 0.3675 1.5546
8 N :g500 0.0894 0.2004 0.2899 0.5835 -0.0000 0.6615 0.2784
Orbital 8
1 N :dxy -5.1943
2 N :dxy 28.1049
3 N :dxy -0.0867
4 N :fxyz -0.3065
5 N :fxyz -2.3131
6 N :g500 -2.5819
7 N :g500 -2.5819
8 N :g500 -2.2602
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Thu Jan 23 20:04:58 2020
Host name : nazare053.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -104.9852601633846234
Iter. 1: Coupled cluster CC2 energy : -104.9852548093877118
Iter. 2: Coupled cluster CC2 energy : -104.9864878584746322
Iter. 3: Coupled cluster CC2 energy : -104.9865914352379548
Iter. 4: Coupled cluster CC2 energy : -104.9865593314605974
Iter. 5: Coupled cluster CC2 energy : -104.9865577907285399
Iter. 6: Coupled cluster CC2 energy : -104.9865599418073856
Iter. 7: Coupled cluster CC2 energy : -104.9865599291067184
Iter. 8: Coupled cluster CC2 energy : -104.9865598522925438
Iter. 9: Coupled cluster CC2 energy : -104.9865598609177795
CC2 energy converged to within 0.10D-07 is -104.986559860918
Final 2-norm of the CC vector function: 6.32777781D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5582614670
Total MP2 energy: -104.9852601634
Total CC2 energy: -104.9865598609
+--------------------------------------------+
! 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: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5430986813 14.7784668803
2 0.5678252753 15.4513117299
3 0.6626503290 18.0316326989
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.443461179635733
@@ 1 2 -104.418734585632578
@@ 1 3 -104.323909531933282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9660 %
Double Excitation Contribution : 4.0340 %
||T1||/||T2|| : 4.8774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.949075 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.082554 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.049331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8713 %
Double Excitation Contribution : 3.1287 %
||T1||/||T2|| : 5.5644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.959311 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.082403 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.064443 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.045530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1817 %
Double Excitation Contribution : 4.8183 %
||T1||/||T2|| : 4.4446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.944237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.102070 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.047668 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.064643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043901
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4780432990 13.0082198788
2 0.5524282796 15.0323381641
3 0.6501798042 17.6922924584
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.508516561893103
@@ 1 2 -104.434131581338107
@@ 1 3 -104.336380056691198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2340 %
Double Excitation Contribution (+/-): 0.2605 % / 0.5055 %
||T1||/||T2|| : 11.3823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.822407 |
| 5 5 | 1 2 | 140 | | -0.527435 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.018053 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.020998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7720 %
Double Excitation Contribution (+/-): 0.3301 % / 0.8979 %
||T1||/||T2|| : 8.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.520519 |
| 1 1 | 2 3 | 56 | | -0.262151 |
| 5 5 | 1 2 | 140 | | 0.796345 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.044183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.3873 % / 1.0640 %
||T1||/||T2|| : 8.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.944595 |
| 5 5 | 1 2 | 140 | | 0.241249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039804 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.035554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 98
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5235881684 14.2475588188
2 0.6046053128 16.4521474624
3 0.9763003109 26.5664828639
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.462971692494378
@@ 2 2 -104.381954548103081
@@ 2 3 -104.010259550027456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5179 %
Double Excitation Contribution : 4.4821 %
||T1||/||T2|| : 4.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.100532 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.059749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9237 %
Double Excitation Contribution : 3.0763 %
||T1||/||T2|| : 5.6131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.968576 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.060233 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.044099 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.062811 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.035584 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.043751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1989 %
Double Excitation Contribution : 2.8011 %
||T1||/||T2|| : 5.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 2 2 | 98 | | 0.957389 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.053320 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.041326 |
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.042794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.033473
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 98
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5054022299 13.7526942587
2 0.5633208219 15.3287393181
3 0.8993255430 24.4718928797
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.481157631006781
@@ 2 2 -104.423239039020970
@@ 2 3 -104.087234317945018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8961 %
Double Excitation Contribution (+/-): 0.2823 % / 0.8215 %
||T1||/||T2|| : 9.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.892081 |
| 6 5 | 1 2 | 97 | | 0.406324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033410 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.2483 % / 0.7018 %
||T1||/||T2|| : 10.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.405954 |
| 6 5 | 1 2 | 97 | | 0.863381 |
| 6 5 | 2 2 | 98 | | -0.268831 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.030213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2109 %
Double Excitation Contribution (+/-): 0.1955 % / 0.5937 %
||T1||/||T2|| : 11.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.286603 |
| 6 5 | 2 2 | 98 | | 0.931157 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.026613 |
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.018090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017767
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 98
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5235881682 14.2475588122
2 0.6046053128 16.4521474613
3 0.9763003109 26.5664828633
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.462971692736389
@@ 3 2 -104.381954548142943
@@ 3 3 -104.010259550049454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5179 %
Double Excitation Contribution : 4.4821 %
||T1||/||T2|| : 4.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.100532 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.059749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9237 %
Double Excitation Contribution : 3.0763 %
||T1||/||T2|| : 5.6131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.968576 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.060233 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.044099 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.062811 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.035584 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.043751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1989 %
Double Excitation Contribution : 2.8011 %
||T1||/||T2|| : 5.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 2 2 | 98 | | 0.957389 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.053320 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.041326 |
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.042794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.033473
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 98
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5054022299 13.7526942571
2 0.5633208218 15.3287393163
3 0.8993255429 24.4718928788
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.481157631064661
@@ 3 2 -104.423239039085601
@@ 3 3 -104.087234317976041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8961 %
Double Excitation Contribution (+/-): 0.2823 % / 0.8215 %
||T1||/||T2|| : 9.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.892081 |
| 7 5 | 1 2 | 97 | | 0.406324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033410 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.2483 % / 0.7018 %
||T1||/||T2|| : 10.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.405954 |
| 7 5 | 1 2 | 97 | | 0.863381 |
| 7 5 | 2 2 | 98 | | 0.268831 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.030213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2109 %
Double Excitation Contribution (+/-): 0.1955 % / 0.5937 %
||T1||/||T2|| : 11.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.286603 |
| 7 5 | 2 2 | 98 | | 0.931157 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.026613 |
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.018090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017767
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9297034432 25.2985175934
2 1.0423148891 28.3628309160
3 1.0468685961 28.4867435850
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.056856417750197
@@ 4 2 -103.944244971783064
@@ 4 3 -103.939691264849500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3404 %
Double Excitation Contribution : 3.6596 %
||T1||/||T2|| : 5.1308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.974872 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.069665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196306
Printed all double excitations greater than 0.038260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9149 %
Double Excitation Contribution : 4.0851 %
||T1||/||T2|| : 4.8455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.687887 |
| 3 2 | 1 1 | 25 | | 0.687887 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.054952 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.041605 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.041605 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.054952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195872
Printed all double excitations greater than 0.040423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9690 %
Double Excitation Contribution : 4.0310 %
||T1||/||T2|| : 4.8793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.688585 |
| 3 2 | 1 1 | 25 | | -0.688585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.055215 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.041784 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.041784 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.055215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040155
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9239280425 25.1413609479
2 1.0362056480 28.1965900093
3 1.0476311905 28.5074948343
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.062631818377909
@@ 4 2 -103.950354212880399
@@ 4 3 -103.938928670445833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9316 %
Double Excitation Contribution (+/-): 0.2657 % / 0.8026 %
||T1||/||T2|| : 9.6229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.984988 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.030911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5358 %
Double Excitation Contribution (+/-): 0.4954 % / 0.9688 %
||T1||/||T2|| : 8.2033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.693889 |
| 3 2 | 1 1 | 25 | | 0.693889 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027571 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4533 %
Double Excitation Contribution (+/-): 0.5167 % / 1.0301 %
||T1||/||T2|| : 7.9783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697527 |
| 3 2 | 1 1 | 25 | | -0.697527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.027989 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024874
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5255126022 14.2999253251
2 0.5548551648 15.0983770693
3 0.6618102479 18.0087729302
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.461047258737281
@@ 5 2 -104.431704696153176
@@ 5 3 -104.324749612999597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3486 %
Double Excitation Contribution : 3.6514 %
||T1||/||T2|| : 5.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.837432 |
| 5 1 | 1 3 | 57 | | -0.497871 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.068640 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.051421 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.061754 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.083038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5198 %
Double Excitation Contribution : 4.4802 %
||T1||/||T2|| : 4.6174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.497764 |
| 1 5 | 2 2 | 145 | | -0.227821 |
| 5 1 | 1 3 | 57 | | 0.801889 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067104 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.081866 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.050550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7223 %
Double Excitation Contribution : 3.2777 %
||T1||/||T2|| : 5.4322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.952939 |
| 5 1 | 1 3 | 57 | | 0.197195 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.076916 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.043569 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.064608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036209
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4797294818 13.0541032460
2 0.5543553604 15.0847767007
3 0.6515138161 17.7285927670
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.506830379123485
@@ 5 2 -104.432204500516320
@@ 5 3 -104.335046044855616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3951 %
Double Excitation Contribution (+/-): 0.1578 % / 0.4471 %
||T1||/||T2|| : 12.8187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.826613 |
| 5 1 | 1 3 | 57 | | -0.523812 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003296 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | -0.003798 |
| 5 1 1 1 | 2 2 3 2 | 58 29 | (+) 4818 | 0.003239 |
| 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004864 |
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.004494 |
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.003312 |
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.005522 |
| 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005579 |
| 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.004017 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.013028 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.006792 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.012651 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.005278 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.006640 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009501 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005181 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007220 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006007 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007549 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004791 |
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004386 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009501 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007549 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004791 |
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004386 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.006301 |
| 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004644 |
| 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003412 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003296 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | -0.003798 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.010451 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.004854 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.009459 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006059 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009504 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.007578 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003659 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005094 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | 0.003341 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004049 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003236 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004723 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003459 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (+) 14223 | -0.003323 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006216 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.004501 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.003272 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005643 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.007246 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010818 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005780 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.007184 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003199 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.003933 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (+) 16895 | 0.003323 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006216 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004723 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.004501 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003459 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.003272 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.005643 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007246 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.010818 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005780 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.007184 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003199 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.003933 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.007815 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.004335 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004299 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.009754 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.011572 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008379 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009379 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005621 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006620 |
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003164 |
| 6 5 2 5 | 13 6 1 2 | 97 145 | (-) 24577 | 0.003466 |
| 7 5 3 5 | 10 2 1 2 | 110 141 | (-) 23910 | -0.003311 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.004781 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005522 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.009320 |
| 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.006703 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.007941 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.007815 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.004335 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004299 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006328 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.004029 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009353 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.010675 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005909 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.004349 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.003342 |
| 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | 0.003250 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009210 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.007432 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004010 |
| 5 1 2 2 | 6 3 1 1 | 54 48 | (+) 33802 | 0.003558 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004958 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005766 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.004551 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.007493 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006210 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.003450 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.003450 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.004349 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.009210 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.007432 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004010 |
| 7 1 1 3 | 6 3 3 1 | 38 56 | (+) 47466 | 0.003558 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.003342 |
| 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | 0.003250 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004958 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.005766 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.004551 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.003450 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.007493 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006210 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.003450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.003111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5652 %
Double Excitation Contribution (+/-): 0.3717 % / 1.0631 %
||T1||/||T2|| : 8.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.532822 |
| 1 5 | 2 2 | 145 | | -0.256110 |
| 5 1 | 1 3 | 57 | | 0.788983 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.044114 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.029282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0188 %
Double Excitation Contribution (+/-): 0.2373 % / 0.7439 %
||T1||/||T2|| : 10.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.952811 |
| 5 1 | 1 3 | 57 | | 0.229917 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.036002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019811
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5183136744 14.1040325351
2 0.5825930808 15.8531641606
3 0.9273681963 25.2349722927
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.468246186527011
@@ 6 2 -104.403966780084517
@@ 6 3 -104.059191664651635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9124 %
Double Excitation Contribution : 3.0876 %
||T1||/||T2|| : 5.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.940192 |
| 6 1 | 1 3 | 33 | | 0.275282 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049935 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.050686 |
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.037499 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.064397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8095 %
Double Excitation Contribution : 4.1905 %
||T1||/||T2|| : 4.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.279828 |
| 6 1 | 1 3 | 33 | | 0.908765 |
| 6 1 | 2 3 | 34 | | -0.211994 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.085434 |
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.042812 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4466 %
Double Excitation Contribution : 3.5534 %
||T1||/||T2|| : 5.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.207318 |
| 6 1 | 2 3 | 34 | | 0.936347 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.059125 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.042551 |
| 2 1 5 1 | 10 22 1 2 | 94 49 | 24606 | -0.043878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037701
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5093924271 13.8612730482
2 0.5667944322 15.4232610625
3 0.8944921109 24.3403685022
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.477167433789859
@@ 6 2 -104.419765428722414
@@ 6 3 -104.092067750029074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2310 %
Double Excitation Contribution (+/-): 0.1800 % / 0.5890 %
||T1||/||T2|| : 11.3592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.891627 |
| 6 1 | 1 3 | 33 | | 0.415179 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.020869 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.027875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7493 %
Double Excitation Contribution (+/-): 0.3239 % / 0.9268 %
||T1||/||T2|| : 8.8857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.428625 |
| 6 1 | 1 3 | 33 | | 0.849367 |
| 6 1 | 2 3 | 34 | | -0.269654 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.033312 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.025666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8114 %
Double Excitation Contribution (+/-): 0.3031 % / 0.8855 %
||T1||/||T2|| : 9.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.284352 |
| 6 1 | 2 3 | 34 | | 0.927797 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.025510 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.023988 |
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.027642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021805
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5183136743 14.1040325328
2 0.5825930807 15.8531641576
3 0.9273681962 25.2349722897
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.468246186611168
@@ 7 2 -104.403966780195830
@@ 7 3 -104.059191664763304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9124 %
Double Excitation Contribution : 3.0876 %
||T1||/||T2|| : 5.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.940192 |
| 7 1 | 1 3 | 33 | | 0.275282 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049935 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.050686 |
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.037499 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.064397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8095 %
Double Excitation Contribution : 4.1905 %
||T1||/||T2|| : 4.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.279828 |
| 7 1 | 1 3 | 33 | | 0.908765 |
| 7 1 | 2 3 | 34 | | 0.211994 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.085434 |
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.042812 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4466 %
Double Excitation Contribution : 3.5534 %
||T1||/||T2|| : 5.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | -0.207318 |
| 7 1 | 2 3 | 34 | | 0.936347 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.059125 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.042551 |
| 3 1 5 1 | 10 22 1 2 | 94 49 | 32586 | -0.043878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037701
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5093924271 13.8612730469
2 0.5667944321 15.4232610608
3 0.8944921108 24.3403685009
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.477167433839284
@@ 7 2 -104.419765428786604
@@ 7 3 -104.092067750076396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2310 %
Double Excitation Contribution (+/-): 0.1800 % / 0.5890 %
||T1||/||T2|| : 11.3592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.891627 |
| 7 1 | 1 3 | 33 | | 0.415179 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.020869 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.027875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7493 %
Double Excitation Contribution (+/-): 0.3239 % / 0.9268 %
||T1||/||T2|| : 8.8857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.428625 |
| 7 1 | 1 3 | 33 | | 0.849367 |
| 7 1 | 2 3 | 34 | | 0.269654 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.033312 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.025666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8114 %
Double Excitation Contribution (+/-): 0.3031 % / 0.8855 %
||T1||/||T2|| : 9.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | -0.284352 |
| 7 1 | 2 3 | 34 | | 0.927797 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.025510 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.023988 |
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.027642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021805
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9374725816 25.5099266035
2 1.0962516884 29.8305258847
3 1.0982111943 29.8838467505
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.049087279343794
@@ 8 2 -103.890308172488531
@@ 8 3 -103.888348666665763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4650 %
Double Excitation Contribution : 2.5350 %
||T1||/||T2|| : 6.2007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.984146 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.031991 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.031991 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.038062 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.044630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0125 %
Double Excitation Contribution : 3.9875 %
||T1||/||T2|| : 4.9070
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 | 41 | | 0.668642 |
| 7 2 | 1 1 | 25 | | 0.668642 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050969 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1705 %
Double Excitation Contribution : 3.8295 %
||T1||/||T2|| : 5.0113
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 | 41 | | 0.667161 |
| 7 2 | 1 1 | 25 | | -0.667160 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.050727 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.039698 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050727 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.039698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.039138
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9235186896 25.1302218869
2 1.0866162089 29.5683311500
3 1.0989258409 29.9032932751
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.063041171351756
@@ 8 2 -103.899943651987812
@@ 8 3 -103.887634020015142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3445 %
Double Excitation Contribution (+/-): 0.1423 % / 0.5132 %
||T1||/||T2|| : 12.3109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.986592 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.021803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6518 %
Double Excitation Contribution (+/-): 0.4525 % / 0.8958 %
||T1||/||T2|| : 8.5540
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 | 41 | | 0.663535 |
| 6 3 | 2 1 | 42 | | -0.211158 |
| 7 2 | 1 1 | 25 | | 0.663535 |
| 7 2 | 2 1 | 26 | | 0.211158 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.024685 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.024685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5031 %
Double Excitation Contribution (+/-): 0.5003 % / 0.9966 %
||T1||/||T2|| : 8.1119
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 | 41 | | 0.675327 |
| 7 2 | 1 1 | 25 | | -0.675327 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.025692 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.025692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024470
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -104.9865598609177795
Iter. 1: Coupled cluster CCSD energy : -104.9928343418333725
Iter. 2: Coupled cluster CCSD energy : -104.9965057180255883
Iter. 3: Coupled cluster CCSD energy : -104.9965890076011021
Iter. 4: Coupled cluster CCSD energy : -104.9965344157345299
Iter. 5: Coupled cluster CCSD energy : -104.9965409101298235
Iter. 6: Coupled cluster CCSD energy : -104.9965425334992375
Iter. 7: Coupled cluster CCSD energy : -104.9965423712513513
Iter. 8: Coupled cluster CCSD energy : -104.9965423882828333
Iter. 9: Coupled cluster CCSD energy : -104.9965424123037820
Iter. 10: Coupled cluster CCSD energy : -104.9965424129917295
CCSD energy converged to within 0.10D-07 is -104.996542412992
Final 2-norm of the CC vector function: 2.74000419D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5582614670
Total RSTAR energy: -104.9865598609
Total CCSD energy: -104.9965424130
+--------------------------------------------+
! 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: 59609
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 0.5486432192 14.9293414311
2 0.5696243368 15.5002666847
3 0.6694352598 18.2162600588
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.447899193819083
@@ 1 2 -104.426918076165819
@@ 1 3 -104.327107153165514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8144 %
Double Excitation Contribution : 4.1856 %
||T1||/||T2|| : 4.7845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.081106 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.042538 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.052395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195770
Printed all double excitations greater than 0.040918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3945 %
Double Excitation Contribution : 3.6055 %
||T1||/||T2|| : 5.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.958010 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.086332 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.067177 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.047627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2062 %
Double Excitation Contribution : 4.7938 %
||T1||/||T2|| : 4.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.941697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098859 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.053383 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.062097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043789
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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 0.4788759664 13.0308779102
2 0.5561023963 15.1323159647
3 0.6548691819 17.8198969152
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.517666446606853
@@ 1 2 -104.440440016733689
@@ 1 3 -104.341673231118378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2098 %
Double Excitation Contribution (+/-): 0.2584 % / 0.5318 %
||T1||/||T2|| : 11.2051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.812095 |
| 5 5 | 1 2 | 140 | | -0.541001 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.025698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7413 %
Double Excitation Contribution (+/-): 0.2803 % / 0.9784 %
||T1||/||T2|| : 8.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.537306 |
| 1 1 | 2 3 | 56 | | -0.272972 |
| 5 5 | 1 2 | 140 | | 0.781379 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.046084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5983 %
Double Excitation Contribution (+/-): 0.3157 % / 1.0860 %
||T1||/||T2|| : 8.3871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.940523 |
| 5 5 | 1 2 | 140 | | 0.252045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037939 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.037082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023678
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.5270640598 14.3421426336
2 0.6052273346 16.4690735357
3 0.9744476968 26.5160706714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.469478353224432
@@ 2 2 -104.391315078408567
@@ 2 3 -104.022094716144551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3612 %
Double Excitation Contribution : 4.6388 %
||T1||/||T2|| : 4.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.961577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.097990 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.044288 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.062091 |
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.043695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3643 %
Double Excitation Contribution : 3.6357 %
||T1||/||T2|| : 5.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.963112 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065759 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.049068 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.066543 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1517 %
Double Excitation Contribution : 3.8483 %
||T1||/||T2|| : 4.9986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 2 2 | 98 | | 0.951533 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.073602 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.039856 |
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.051843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039234
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.5059434942 13.7674228104
2 0.5649610934 15.3733733759
3 0.8983518652 24.4453977591
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.490598918748745
@@ 2 2 -104.431581319602799
@@ 2 3 -104.098190547813047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8499 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9073 %
||T1||/||T2|| : 9.2708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.880665 |
| 6 5 | 1 2 | 97 | | 0.427359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033986 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9654 %
Double Excitation Contribution (+/-): 0.2223 % / 0.8122 %
||T1||/||T2|| : 9.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.431838 |
| 6 5 | 1 2 | 97 | | 0.849829 |
| 6 5 | 2 2 | 98 | | -0.269581 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.033169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0006 %
Double Excitation Contribution (+/-): 0.1985 % / 0.8009 %
||T1||/||T2|| : 9.9530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.291293 |
| 6 5 | 2 2 | 98 | | 0.928441 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.020864 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.032972 |
| 6 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.021962 |
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.029503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019994
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.5270640598 14.3421426351
2 0.6052273346 16.4690735362
3 0.9744476969 26.5160706716
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.469478353169464
@@ 3 2 -104.391315078389070
@@ 3 3 -104.022094716136365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3612 %
Double Excitation Contribution : 4.6388 %
||T1||/||T2|| : 4.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.961577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.097990 |
| 3 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.044288 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.062091 |
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.043695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3643 %
Double Excitation Contribution : 3.6357 %
||T1||/||T2|| : 5.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.963112 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065759 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.049068 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.066543 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1517 %
Double Excitation Contribution : 3.8483 %
||T1||/||T2|| : 4.9986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 2 2 | 98 | | 0.951533 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.073602 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.039856 |
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.051843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039234
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.5059434943 13.7674228116
2 0.5649610934 15.3733733773
3 0.8983518652 24.4453977595
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.490598918704436
@@ 3 2 -104.431581319550318
@@ 3 3 -104.098190547798779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8499 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9073 %
||T1||/||T2|| : 9.2708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.880665 |
| 7 5 | 1 2 | 97 | | 0.427359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033986 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9654 %
Double Excitation Contribution (+/-): 0.2223 % / 0.8122 %
||T1||/||T2|| : 9.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.431838 |
| 7 5 | 1 2 | 97 | | 0.849829 |
| 7 5 | 2 2 | 98 | | 0.269581 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.033169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0006 %
Double Excitation Contribution (+/-): 0.1985 % / 0.8009 %
||T1||/||T2|| : 9.9530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.291293 |
| 7 5 | 2 2 | 98 | | 0.928441 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | 0.020864 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.032972 |
| 7 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.021962 |
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.029503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019994
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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 0.9258323460 25.1931796809
2 1.0458233104 28.4582999150
3 1.0498944250 28.5690805796
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.070710066995233
@@ 4 2 -103.950719102591592
@@ 4 3 -103.946647987955515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4781 %
Double Excitation Contribution : 4.5219 %
||T1||/||T2|| : 4.5951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.970762 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.044998 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.077993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6273 %
Double Excitation Contribution : 4.3727 %
||T1||/||T2|| : 4.6764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.686221 |
| 3 2 | 1 1 | 25 | | 0.686221 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049360 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.041969 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.041969 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.049360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5945 %
Double Excitation Contribution : 4.4055 %
||T1||/||T2|| : 4.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.686500 |
| 3 2 | 1 1 | 25 | | -0.686500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.049282 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.042020 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.042020 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.049282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041979
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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 0.9199963259 25.0343734950
2 1.0388439310 28.2683813404
3 1.0506585260 28.5898728254
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.076546087123305
@@ 4 2 -103.957698482000851
@@ 4 3 -103.945883886956452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7272 %
Double Excitation Contribution (+/-): 0.2582 % / 1.0145 %
||T1||/||T2|| : 8.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.984255 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.022642 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.034738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5273 %
Double Excitation Contribution (+/-): 0.4070 % / 1.0657 %
||T1||/||T2|| : 8.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.693343 |
| 3 2 | 1 1 | 25 | | 0.693343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025446 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4476 %
Double Excitation Contribution (+/-): 0.4196 % / 1.1328 %
||T1||/||T2|| : 7.9634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.696743 |
| 3 2 | 1 1 | 25 | | -0.696743 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025337 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024919
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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 0.5255473185 14.3008700034
2 0.5610267082 15.2663133090
3 0.6633849781 18.0516235180
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.470995094521939
@@ 5 2 -104.435515704785885
@@ 5 3 -104.333157434900471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6446 %
Double Excitation Contribution : 4.3554 %
||T1||/||T2|| : 4.6862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.855625 |
| 5 1 | 1 3 | 57 | | -0.457910 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.064470 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.050121 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.072807 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.096241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3996 %
Double Excitation Contribution : 4.6004 %
||T1||/||T2|| : 4.5538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.451204 |
| 1 5 | 2 2 | 145 | | -0.254583 |
| 5 1 | 1 3 | 57 | | 0.819901 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.068714 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.044855 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.079662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2367 %
Double Excitation Contribution : 3.7633 %
||T1||/||T2|| : 5.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.942396 |
| 5 1 | 1 3 | 57 | | 0.227164 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.082604 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.042334 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.067893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038798
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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 0.4799167805 13.0591999028
2 0.5595100892 15.2250440066
3 0.6531076065 17.7719620116
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.516625632497536
@@ 5 2 -104.437032323789737
@@ 5 3 -104.343434806465183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3366 %
Double Excitation Contribution (+/-): 0.1326 % / 0.5308 %
||T1||/||T2|| : 12.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.833814 |
| 5 1 | 1 3 | 57 | | -0.510634 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004030 |
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.003639 |
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.004827 |
| 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005381 |
| 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.003883 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.013501 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.005755 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.012561 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.006621 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.006805 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.008124 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.003916 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007274 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006482 |
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003394 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006606 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004338 |
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004011 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.008124 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006606 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004338 |
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004011 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004454 |
| 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004013 |
| 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003352 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.011209 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.004484 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.009885 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.005446 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010280 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.008279 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003355 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (-) 9497 | -0.003381 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005798 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004065 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003582 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004844 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003667 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003442 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007091 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.005178 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.006100 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.006840 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.011806 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005426 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.007845 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004269 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003442 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.007091 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004844 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.005178 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003667 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.006100 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006840 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.011806 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005426 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.007845 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004269 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.007963 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003730 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004622 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.012711 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.013327 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.009602 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011110 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006821 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006865 |
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003731 |
| 6 5 2 5 | 13 6 1 2 | 97 145 | (-) 24577 | 0.003577 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.005168 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.006334 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.013584 |
| 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.007232 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010508 |
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | 0.004595 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.007963 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003730 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004622 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006432 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.005242 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009334 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.010726 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005501 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004035 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003984 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.006439 |
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | 0.003419 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003508 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007563 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006192 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003360 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.006488 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.007805 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.005679 |
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.003737 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.007258 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.005784 |
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | -0.003273 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.003742 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.003742 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | 0.004035 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003984 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006439 |
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | 0.003419 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007563 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006192 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003360 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003508 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.006488 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.007805 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.005679 |
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.003737 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.003742 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.007258 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.005784 |
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.003273 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.003742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6127 %
Double Excitation Contribution (+/-): 0.2908 % / 1.0965 %
||T1||/||T2|| : 8.4310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.514833 |
| 1 5 | 2 2 | 145 | | -0.287463 |
| 5 1 | 1 3 | 57 | | 0.789923 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.040722 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.028532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9289 %
Double Excitation Contribution (+/-): 0.2049 % / 0.8662 %
||T1||/||T2|| : 9.6104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.941834 |
| 5 1 | 1 3 | 57 | | 0.261322 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.020818 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.039915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020699
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.5176526605 14.0860454333
2 0.5868274553 15.9683873503
3 0.9296990913 25.2983991735
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.478889752451664
@@ 6 2 -104.409714957721221
@@ 6 3 -104.066843321675577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2876 %
Double Excitation Contribution : 3.7124 %
||T1||/||T2|| : 5.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.938192 |
| 6 1 | 1 3 | 33 | | 0.269606 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049588 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040525 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.058535 |
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.042500 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.069314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6626 %
Double Excitation Contribution : 4.3374 %
||T1||/||T2|| : 4.6963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.273425 |
| 6 1 | 1 3 | 33 | | 0.907057 |
| 6 1 | 2 3 | 34 | | -0.224875 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.084611 |
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.046735 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.053313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195615
Printed all double excitations greater than 0.041653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1879 %
Double Excitation Contribution : 3.8121 %
||T1||/||T2|| : 5.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.224242 |
| 6 1 | 2 3 | 34 | | 0.930563 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.040457 |
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.046110 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.058740 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.040237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196151
Printed all double excitations greater than 0.039049
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.5083219398 13.8321436072
2 0.5695348492 15.4978316030
3 0.8959476691 24.3799762562
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.488220473158691
@@ 6 2 -104.427007563776016
@@ 6 3 -104.100594743882212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1032 %
Double Excitation Contribution (+/-): 0.1518 % / 0.7449 %
||T1||/||T2|| : 10.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.895379 |
| 6 1 | 1 3 | 33 | | 0.405037 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.024839 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.033789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7388 %
Double Excitation Contribution (+/-): 0.2639 % / 0.9973 %
||T1||/||T2|| : 8.8483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.416944 |
| 6 1 | 1 3 | 33 | | 0.850309 |
| 6 1 | 2 3 | 34 | | -0.284235 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.032079 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.026772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7208 %
Double Excitation Contribution (+/-): 0.2483 % / 1.0309 %
||T1||/||T2|| : 8.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.301347 |
| 6 1 | 2 3 | 34 | | 0.921303 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025941 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029092 |
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.030521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022620
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.5176526606 14.0860454339
2 0.5868274553 15.9683873509
3 0.9296990913 25.2983991736
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.478889752427719
@@ 7 2 -104.409714957699620
@@ 7 3 -104.066843321670362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2876 %
Double Excitation Contribution : 3.7124 %
||T1||/||T2|| : 5.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.938192 |
| 7 1 | 1 3 | 33 | | 0.269606 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049588 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040525 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.058535 |
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.042500 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.069314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6626 %
Double Excitation Contribution : 4.3374 %
||T1||/||T2|| : 4.6963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.273425 |
| 7 1 | 1 3 | 33 | | 0.907057 |
| 7 1 | 2 3 | 34 | | 0.224875 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.084611 |
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.046735 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.053313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195615
Printed all double excitations greater than 0.041653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1879 %
Double Excitation Contribution : 3.8121 %
||T1||/||T2|| : 5.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | -0.224242 |
| 7 1 | 2 3 | 34 | | 0.930563 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | 0.040457 |
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.046110 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.058740 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.040237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196151
Printed all double excitations greater than 0.039049
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.5083219398 13.8321436070
2 0.5695348493 15.4978316043
3 0.8959476691 24.3799762565
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.488220473162912
@@ 7 2 -104.427007563726235
@@ 7 3 -104.100594743868456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1032 %
Double Excitation Contribution (+/-): 0.1518 % / 0.7449 %
||T1||/||T2|| : 10.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.895379 |
| 7 1 | 1 3 | 33 | | 0.405037 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.024839 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.033789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7388 %
Double Excitation Contribution (+/-): 0.2639 % / 0.9973 %
||T1||/||T2|| : 8.8483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.416944 |
| 7 1 | 1 3 | 33 | | 0.850309 |
| 7 1 | 2 3 | 34 | | 0.284235 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.032079 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.026772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7208 %
Double Excitation Contribution (+/-): 0.2483 % / 1.0309 %
||T1||/||T2|| : 8.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | -0.301347 |
| 7 1 | 2 3 | 34 | | 0.921303 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025941 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029092 |
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.030521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022620
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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 0.9330105835 25.3885094593
2 1.0991353936 29.9089954940
3 1.1030351466 30.0151131708
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.063531829501656
@@ 8 2 -103.897407019391792
@@ 8 3 -103.893507266406431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2785 %
Double Excitation Contribution : 3.7215 %
||T1||/||T2|| : 5.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.978000 |
+-----------------------------------------------------------------------------+
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.043885 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.055796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4248 %
Double Excitation Contribution : 4.5752 %
||T1||/||T2|| : 4.5669
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 | 41 | | 0.662201 |
| 7 2 | 1 1 | 25 | | 0.662201 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.044077 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.044077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1040 %
Double Excitation Contribution : 3.8960 %
||T1||/||T2|| : 4.9666
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 | 41 | | 0.662977 |
| 6 3 | 2 1 | 42 | | -0.198186 |
| 7 2 | 1 1 | 25 | | -0.662977 |
| 7 2 | 2 1 | 26 | | -0.198186 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.043746 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.043746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039476
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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 0.9191198385 25.0105230618
2 1.0905990949 29.6767109896
3 1.1012628688 29.9668870394
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.077422574442181
@@ 8 2 -103.905943318120947
@@ 8 3 -103.895279544181875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0755 %
Double Excitation Contribution (+/-): 0.1298 % / 0.7947 %
||T1||/||T2|| : 10.3523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.985747 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.028890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7303 %
Double Excitation Contribution (+/-): 0.3381 % / 0.9316 %
||T1||/||T2|| : 8.8181
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 | 41 | | 0.659453 |
| 6 3 | 2 1 | 42 | | -0.225044 |
| 7 2 | 1 1 | 25 | | 0.659453 |
| 7 2 | 2 1 | 26 | | 0.225044 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008190 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.007472 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005599 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.005156 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007797 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.008336 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005413 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007757 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004624 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004733 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.011855 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.004915 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004514 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.005600 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.012499 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.007512 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005600 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006357 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.013286 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005945 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011042 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.005617 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004918 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004518 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.005156 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005413 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007757 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007797 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.008336 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004624 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004733 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.011855 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.004915 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004514 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.012499 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | -0.007512 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006357 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004918 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004518 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.013286 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005945 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011042 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005617 |
| 8 1 1 1 | 4 3 1 3 | 4 57 | (-) 41472 | 0.004806 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (+) 41476 | 0.005240 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.007819 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004917 |
| 8 1 1 1 | 3 3 2 3 | 11 57 | (-) 41479 | 0.004512 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011247 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.010389 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005240 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.017365 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.021751 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007805 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010348 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.013623 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.016870 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.007243 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.009552 |
| 7 1 2 1 | 15 3 1 3 | 39 57 | (-) 41507 | -0.004664 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.018874 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.011085 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.013878 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.006432 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007937 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013032 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.012124 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005652 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.005518 |
| 8 2 1 2 | 4 13 2 1 | 12 94 | (-) 44144 | 0.004806 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (+) 44148 | 0.005240 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.007819 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004917 |
| 8 2 1 2 | 3 13 3 1 | 19 94 | (-) 44151 | 0.004512 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013032 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.012124 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005652 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.005518 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.017365 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.021751 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007805 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010348 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.013623 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.016870 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.007243 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.009552 |
| 6 2 3 2 | 7 13 1 1 | 47 94 | (-) 44179 | -0.004664 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.018874 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.011085 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.013878 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.006432 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008190 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011247 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007472 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.010389 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005599 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005240 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.004507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.3887 % / 1.1947 %
||T1||/||T2|| : 7.8840
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 | 41 | | 0.670001 |
| 6 3 | 2 1 | 42 | | -0.203299 |
| 7 2 | 1 1 | 25 | | -0.670001 |
| 7 2 | 2 1 | 26 | | -0.203299 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.008452 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007792 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006122 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.005326 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005497 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007901 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005497 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007901 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (+) 15581 | -0.005103 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.019998 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.014798 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.017233 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.007258 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005934 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009999 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.011832 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.009543 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.015093 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.007932 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.009543 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.008731 |
| 5 3 2 1 | 16 3 1 2 | 64 18 | (-) 13902 | 0.005728 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006630 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.013853 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.006172 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.011542 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005891 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.005311 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.006204 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | (-) 23533 | 0.005108 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.005326 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005497 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.007901 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005497 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.007901 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.019998 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.014798 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.017233 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.007258 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.005934 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.011832 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.015093 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.007932 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.008731 |
| 5 2 3 1 | 8 3 1 2 | 64 18 | (-) 26670 | -0.005728 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006630 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.013853 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.006172 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011542 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005891 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.005311 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.006204 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | (-) 36301 | 0.005108 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (+) 41476 | -0.005379 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | 0.007998 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.011839 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.010989 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005252 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.017892 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.022323 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007931 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010513 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.013951 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.017203 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | 0.007381 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.009675 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.019486 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.011216 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.014381 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | -0.006384 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.008192 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.013336 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.012366 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.005721 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.005628 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (+) 44148 | 0.005379 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.007998 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013336 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.012366 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005721 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.005628 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.017892 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.022323 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007931 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010513 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.013951 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.017203 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.007381 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.009675 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.019486 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.011216 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014381 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.006384 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008452 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011839 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007792 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.010989 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006122 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005252 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.008192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.005033
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -104.9965424129917295
Iter. 1: Coupled cluster CC3 energy : -105.0056474259776422
Iter. 2: Coupled cluster CC3 energy : -105.0057409907709172
Iter. 3: Coupled cluster CC3 energy : -105.0058790031639973
Iter. 4: Coupled cluster CC3 energy : -105.0058995901219561
Iter. 5: Coupled cluster CC3 energy : -105.0058925107969259
Iter. 6: Coupled cluster CC3 energy : -105.0058926594330444
Iter. 7: Coupled cluster CC3 energy : -105.0058930047768371
Iter. 8: Coupled cluster CC3 energy : -105.0058929371300565
Iter. 9: Coupled cluster CC3 energy : -105.0058929403344763
CC3 energy converged to within 0.10D-07 is -105.005892940334
Final 2-norm of the CC vector function: 2.82351765D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5582614670
Total RSTAR energy: -104.9965424130
Total CC3 energy: -105.0058929403
+--------------------------------------------+
! 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: 59609
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= 0.669435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5441100409 14.8059873766
2 0.5682505134 15.4628830487
3 0.6650266569 18.0962958719
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.461782899391295
@@ 1 2 -104.437642426897170
@@ 1 3 -104.340866283392671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4276 %
Double Excitation Contribution : 5.5724 %
||T1||/||T2|| : 4.1165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.944857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.104214 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048254 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.194348
Printed all double excitations greater than 0.047212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4872 %
Double Excitation Contribution : 4.5128 %
||T1||/||T2|| : 4.5999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.956975 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.102440 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.078419 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.051654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5989 %
Double Excitation Contribution : 6.4011 %
||T1||/||T2|| : 3.8239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.934288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.124130 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.059862 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.077653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.193493
Printed all double excitations greater than 0.050601
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= 0.665027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544113 14.806055
2 0.568244 15.462699
3 0.665031 18.096401
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.340862438039082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4296 %
Double Excitation Contribution : 5.5704 %
||T1||/||T2|| : 4.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.944875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.104183 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048248 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4872 %
Double Excitation Contribution : 4.5128 %
||T1||/||T2|| : 4.5999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.956971 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.102440 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.078420 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.051656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6013 %
Double Excitation Contribution : 6.3987 %
||T1||/||T2|| : 3.8247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.934298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.124094 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.059857 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.077630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.193496
Printed all double excitations greater than 0.050591
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= 0.568244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544163 14.807415
2 0.568195 15.461359
Converged root to diff. 0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.437698432266899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4776 %
Double Excitation Contribution : 5.5224 %
||T1||/||T2|| : 4.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.945268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.103306 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048108 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.046999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5230 %
Double Excitation Contribution : 4.4770 %
||T1||/||T2|| : 4.6192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.957143 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.101644 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.077945 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.051559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042318
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544175 14.807754
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.461717964957231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4891 %
Double Excitation Contribution : 5.5109 %
||T1||/||T2|| : 4.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.945328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.103098 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048073 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046951
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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= 0.654869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4785597813 13.0222740759
2 0.5542323847 15.0814303616
3 0.6517398696 17.7347439976
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.527333159052006
@@ 1 2 -104.451660555636479
@@ 1 3 -104.354153070698928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.3626 % / 0.6543 %
||T1||/||T2|| : 9.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.819925 |
| 5 5 | 1 2 | 140 | | -0.527570 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.033345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3370 %
Double Excitation Contribution (+/-): 0.3680 % / 1.2950 %
||T1||/||T2|| : 7.6897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.515704 |
| 1 1 | 2 3 | 56 | | -0.271600 |
| 5 5 | 1 2 | 140 | | 0.793411 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.057911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1226 %
Double Excitation Contribution (+/-): 0.4233 % / 1.4541 %
||T1||/||T2|| : 7.2294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.938181 |
| 5 5 | 1 2 | 140 | | 0.251933 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.048783 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.046195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027404
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= 0.651740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478553 13.022102
2 0.554224 15.081212
3 0.651731 17.734497
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.354162164171754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.3626 % / 0.6543 %
||T1||/||T2|| : 9.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.819933 |
| 5 5 | 1 2 | 140 | | -0.527558 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.033344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3370 %
Double Excitation Contribution (+/-): 0.3680 % / 1.2950 %
||T1||/||T2|| : 7.6897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.515691 |
| 1 1 | 2 3 | 56 | | -0.271610 |
| 5 5 | 1 2 | 140 | | 0.793416 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.057911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1226 %
Double Excitation Contribution (+/-): 0.4233 % / 1.4541 %
||T1||/||T2|| : 7.2294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.938180 |
| 5 5 | 1 2 | 140 | | 0.251934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.048783 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.046195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027404
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= 0.554224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478505 13.020793
2 0.554233 15.081450
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.451659843828480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9906 %
Double Excitation Contribution (+/-): 0.3587 % / 0.6507 %
||T1||/||T2|| : 9.9031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.819712 |
| 5 5 | 1 2 | 140 | | -0.527974 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.033034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3515 %
Double Excitation Contribution (+/-): 0.3651 % / 1.2835 %
||T1||/||T2|| : 7.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.516361 |
| 1 1 | 2 3 | 56 | | -0.271697 |
| 5 5 | 1 2 | 140 | | 0.793054 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.057433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025679
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478469 13.019803
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.527423967996469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9958 %
Double Excitation Contribution (+/-): 0.3558 % / 0.6483 %
||T1||/||T2|| : 9.9290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.819737 |
| 5 5 | 1 2 | 140 | | -0.527990 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.032793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020042
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.974448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5234199151 14.2429804121
2 0.6045811542 16.4514900730
3 0.9723275565 26.4583787187
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.482473025266600
@@ 2 2 -104.401311786135011
@@ 2 3 -104.033565383804202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6010 %
Double Excitation Contribution : 6.3990 %
||T1||/||T2|| : 3.8246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.953599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 |
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193495
Printed all double excitations greater than 0.050592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3342 %
Double Excitation Contribution : 4.6658 %
||T1||/||T2|| : 4.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.958431 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.084031 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6166 %
Double Excitation Contribution : 5.3834 %
||T1||/||T2|| : 4.1923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 2 2 | 98 | | 0.944416 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.105489 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.058580 |
| 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.048873 |
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.056986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.194542
Printed all double excitations greater than 0.046404
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= 0.972328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523418 14.242935
2 0.604579 16.451431
3 0.972329 26.458410
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.033564222526223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6010 %
Double Excitation Contribution : 6.3990 %
||T1||/||T2|| : 3.8246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.953597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 |
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193495
Printed all double excitations greater than 0.050592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3342 %
Double Excitation Contribution : 4.6658 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.958431 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.084031 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6166 %
Double Excitation Contribution : 5.3834 %
||T1||/||T2|| : 4.1923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 2 2 | 98 | | 0.944417 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.105489 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.058580 |
| 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.048873 |
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.056986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.194542
Printed all double excitations greater than 0.046404
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= 0.604579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523536 14.246144
2 0.604425 16.447230
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= 0.604425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523536 14.246145
2 0.604424 16.447227
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.401468440441349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8500 %
Double Excitation Contribution : 6.1500 %
||T1||/||T2|| : 3.9064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123811 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049918 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077557 |
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4667 %
Double Excitation Contribution : 4.5333 %
||T1||/||T2|| : 4.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.959041 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.076610 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054205 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.081410 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042583
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523561 14.246815
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.482332117471472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8944 %
Double Excitation Contribution : 6.1056 %
||T1||/||T2|| : 3.9215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123004 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049797 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077034 |
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193798
Printed all double excitations greater than 0.049419
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.898352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5046778164 13.7329819647
2 0.5640191631 15.3477421499
3 0.8968990655 24.4058650680
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.501215123919891
@@ 2 2 -104.441873777198580
@@ 2 3 -104.108993874867835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4256 %
Double Excitation Contribution (+/-): 0.3461 % / 1.2283 %
||T1||/||T2|| : 7.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.890553 |
| 6 5 | 1 2 | 97 | | 0.403000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044936 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6584 %
Double Excitation Contribution (+/-): 0.2861 % / 1.0554 %
||T1||/||T2|| : 8.5755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.401652 |
| 6 5 | 1 2 | 97 | | 0.861583 |
| 6 5 | 2 2 | 98 | | -0.273663 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.041993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5523 %
Double Excitation Contribution (+/-): 0.3236 % / 1.1240 %
||T1||/||T2|| : 8.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.288518 |
| 6 5 | 2 2 | 98 | | 0.926842 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.034479 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.049064 |
| 6 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 |
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024064
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= 0.896899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504673 13.732855
2 0.564016 15.347651
3 0.896897 24.405820
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 -104.108995514214428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4256 %
Double Excitation Contribution (+/-): 0.3461 % / 1.2283 %
||T1||/||T2|| : 7.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.890559 |
| 6 5 | 1 2 | 97 | | 0.402987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044937 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6584 %
Double Excitation Contribution (+/-): 0.2861 % / 1.0554 %
||T1||/||T2|| : 8.5755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.401636 |
| 6 5 | 1 2 | 97 | | 0.861592 |
| 6 5 | 2 2 | 98 | | -0.273662 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.041994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5524 %
Double Excitation Contribution (+/-): 0.3236 % / 1.1240 %
||T1||/||T2|| : 8.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.288510 |
| 6 5 | 2 2 | 98 | | 0.926844 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.034479 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.049063 |
| 6 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 |
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024064
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= 0.564016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504573 13.730141
2 0.563970 15.346399
Converged root to diff. 0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.441923142920118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4780 %
Double Excitation Contribution (+/-): 0.3328 % / 1.1892 %
||T1||/||T2|| : 8.0437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.889779 |
| 6 5 | 1 2 | 97 | | 0.405210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043487 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6942 %
Double Excitation Contribution (+/-): 0.2789 % / 1.0269 %
||T1||/||T2|| : 8.6938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.404061 |
| 6 5 | 1 2 | 97 | | 0.860855 |
| 6 5 | 2 2 | 98 | | -0.273038 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.022978 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.040900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022854
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504556 13.729665
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.501337004489017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4853 %
Double Excitation Contribution (+/-): 0.3310 % / 1.1837 %
||T1||/||T2|| : 8.0635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.889823 |
| 6 5 | 1 2 | 97 | | 0.405212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043283 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024614
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.974448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5234199150 14.2429804109
2 0.6045811542 16.4514900728
3 0.9723275565 26.4583787187
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.482473025308138
@@ 3 2 -104.401311786142600
@@ 3 3 -104.033565383802625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6010 %
Double Excitation Contribution : 6.3990 %
||T1||/||T2|| : 3.8246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.953599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 |
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193495
Printed all double excitations greater than 0.050592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3342 %
Double Excitation Contribution : 4.6658 %
||T1||/||T2|| : 4.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.958431 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.084031 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6166 %
Double Excitation Contribution : 5.3834 %
||T1||/||T2|| : 4.1923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 2 2 | 98 | | 0.944416 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.105489 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.058580 |
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.056986 |
| 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | 0.048873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.194542
Printed all double excitations greater than 0.046404
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= 0.972328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523418 14.242935
2 0.604579 16.451431
3 0.972329 26.458410
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.033564222524632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6010 %
Double Excitation Contribution : 6.3990 %
||T1||/||T2|| : 3.8246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.953597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 |
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193495
Printed all double excitations greater than 0.050592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3342 %
Double Excitation Contribution : 4.6658 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.958431 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.084031 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6166 %
Double Excitation Contribution : 5.3834 %
||T1||/||T2|| : 4.1923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 2 2 | 98 | | 0.944417 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.105489 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.058580 |
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.056986 |
| 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | 0.048873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.194542
Printed all double excitations greater than 0.046404
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= 0.604579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523536 14.246144
2 0.604425 16.447230
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= 0.604425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523536 14.246145
2 0.604424 16.447227
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.401468440445697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8500 %
Double Excitation Contribution : 6.1500 %
||T1||/||T2|| : 3.9064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123811 |
| 3 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049918 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077557 |
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4667 %
Double Excitation Contribution : 4.5333 %
||T1||/||T2|| : 4.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.959041 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.076610 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054205 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.081410 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042583
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523561 14.246815
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.482332117494408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8944 %
Double Excitation Contribution : 6.1056 %
||T1||/||T2|| : 3.9215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123004 |
| 3 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049797 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077034 |
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193798
Printed all double excitations greater than 0.049419
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.898352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5046778164 13.7329819642
2 0.5640191631 15.3477421495
3 0.8968990655 24.4058650681
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.501215123938820
@@ 3 2 -104.441873777212280
@@ 3 3 -104.108993874864211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4256 %
Double Excitation Contribution (+/-): 0.3461 % / 1.2283 %
||T1||/||T2|| : 7.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.890553 |
| 7 5 | 1 2 | 97 | | 0.403000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044936 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6584 %
Double Excitation Contribution (+/-): 0.2861 % / 1.0554 %
||T1||/||T2|| : 8.5755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.401652 |
| 7 5 | 1 2 | 97 | | 0.861583 |
| 7 5 | 2 2 | 98 | | 0.273663 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.041993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5523 %
Double Excitation Contribution (+/-): 0.3236 % / 1.1240 %
||T1||/||T2|| : 8.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.288518 |
| 7 5 | 2 2 | 98 | | 0.926842 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | 0.034479 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.049064 |
| 7 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 |
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024064
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= 0.896899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504673 13.732855
2 0.564016 15.347651
3 0.896897 24.405820
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 -104.108995514210818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4256 %
Double Excitation Contribution (+/-): 0.3461 % / 1.2283 %
||T1||/||T2|| : 7.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.890559 |
| 7 5 | 1 2 | 97 | | 0.402987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044937 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6584 %
Double Excitation Contribution (+/-): 0.2861 % / 1.0554 %
||T1||/||T2|| : 8.5755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.401636 |
| 7 5 | 1 2 | 97 | | 0.861592 |
| 7 5 | 2 2 | 98 | | 0.273662 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.041994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5524 %
Double Excitation Contribution (+/-): 0.3236 % / 1.1240 %
||T1||/||T2|| : 8.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.288510 |
| 7 5 | 2 2 | 98 | | 0.926844 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | 0.034479 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.049063 |
| 7 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 |
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024064
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= 0.564016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504573 13.730141
2 0.563970 15.346399
Converged root to diff. 0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.441923142927365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4780 %
Double Excitation Contribution (+/-): 0.3328 % / 1.1892 %
||T1||/||T2|| : 8.0437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.889779 |
| 7 5 | 1 2 | 97 | | 0.405210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043487 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6942 %
Double Excitation Contribution (+/-): 0.2789 % / 1.0269 %
||T1||/||T2|| : 8.6938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.404061 |
| 7 5 | 1 2 | 97 | | 0.860855 |
| 7 5 | 2 2 | 98 | | 0.273038 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.022978 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.040900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022854
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504556 13.729665
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.501337004498424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4853 %
Double Excitation Contribution (+/-): 0.3310 % / 1.1837 %
||T1||/||T2|| : 8.0635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.889823 |
| 7 5 | 1 2 | 97 | | 0.405212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043283 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024614
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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= 1.049894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9224010228 25.0998086264
2 1.0413089640 28.3354583008
3 1.0454960357 28.4493943162
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.083491917559542
@@ 4 2 -103.964583976331738
@@ 4 3 -103.960396904679712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9085 %
Double Excitation Contribution : 6.0915 %
||T1||/||T2|| : 3.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.962775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055892 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.097527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193813
Printed all double excitations greater than 0.049362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7374 %
Double Excitation Contribution : 6.2626 %
||T1||/||T2|| : 3.8688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.679391 |
| 3 2 | 1 1 | 25 | | 0.679391 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.066525 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.054898 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054898 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193636
Printed all double excitations greater than 0.050050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7186 %
Double Excitation Contribution : 6.2814 %
||T1||/||T2|| : 3.8626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.679728 |
| 3 2 | 1 1 | 25 | | -0.679728 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.066364 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.054943 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054943 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.193617
Printed all double excitations greater than 0.050126
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= 1.045496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922400 25.099775
2 1.041312 28.335534
3 1.045498 28.449438
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.960395304123196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9085 %
Double Excitation Contribution : 6.0915 %
||T1||/||T2|| : 3.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.962775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055892 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.097527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193813
Printed all double excitations greater than 0.049362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7402 %
Double Excitation Contribution : 6.2598 %
||T1||/||T2|| : 3.8698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.679401 |
| 3 2 | 1 1 | 25 | | 0.679401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.066497 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.054875 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054875 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193639
Printed all double excitations greater than 0.050039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7214 %
Double Excitation Contribution : 6.2786 %
||T1||/||T2|| : 3.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.679739 |
| 3 2 | 1 1 | 25 | | -0.679739 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.066337 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.054921 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054921 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.193620
Printed all double excitations greater than 0.050114
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= 1.041312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922406 25.099947
2 1.041315 28.335620
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.964578031625194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9126 %
Double Excitation Contribution : 6.0874 %
||T1||/||T2|| : 3.9278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.962796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055865 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.097472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193817
Printed all double excitations greater than 0.049345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7443 %
Double Excitation Contribution : 6.2557 %
||T1||/||T2|| : 3.8711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.679415 |
| 3 2 | 1 1 | 25 | | 0.679415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.066452 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.054838 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054838 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193643
Printed all double excitations greater than 0.050023
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922460 25.101413
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.083432946807278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9824 %
Double Excitation Contribution : 6.0176 %
||T1||/||T2|| : 3.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.963151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055375 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.096693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049062
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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= 1.050659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9177565989 24.9734274241
2 1.0349773462 28.1631662154
3 1.0460304613 28.4639367778
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.088136341427457
@@ 4 2 -103.970915594156864
@@ 4 3 -103.959862479033930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2507 %
Double Excitation Contribution (+/-): 0.3748 % / 1.3745 %
||T1||/||T2|| : 7.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.982129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027975 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8378 %
Double Excitation Contribution (+/-): 0.6361 % / 1.5262 %
||T1||/||T2|| : 6.7267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.690900 |
| 3 2 | 1 1 | 25 | | 0.690900 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.034329 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6434 %
Double Excitation Contribution (+/-): 0.6531 % / 1.7035 %
||T1||/||T2|| : 6.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.693883 |
| 3 2 | 1 1 | 25 | | -0.693883 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.034440 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030703
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= 1.046030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.917746 24.973137
2 1.034976 28.163129
3 1.046032 28.463990
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 -103.959860519554312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2507 %
Double Excitation Contribution (+/-): 0.3748 % / 1.3745 %
||T1||/||T2|| : 7.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.982129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027975 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8388 %
Double Excitation Contribution (+/-): 0.6357 % / 1.5255 %
||T1||/||T2|| : 6.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.690905 |
| 3 2 | 1 1 | 25 | | 0.690905 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.034313 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6446 %
Double Excitation Contribution (+/-): 0.6527 % / 1.7027 %
||T1||/||T2|| : 6.4386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.693887 |
| 3 2 | 1 1 | 25 | | -0.693887 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.034426 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030695
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= 1.034976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.917760 24.973519
2 1.034981 28.163279
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.970911452205527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2527 %
Double Excitation Contribution (+/-): 0.3743 % / 1.3730 %
||T1||/||T2|| : 7.4988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.982139 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027954 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8420 %
Double Excitation Contribution (+/-): 0.6346 % / 1.5234 %
||T1||/||T2|| : 6.7334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.690918 |
| 3 2 | 1 1 | 25 | | 0.690918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.034270 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029380
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.917760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.917773 24.973875
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.088119890873642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2754 %
Double Excitation Contribution (+/-): 0.3677 % / 1.3570 %
||T1||/||T2|| : 7.5487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.982238 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027723 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026265
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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= 0.663385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5235669621 14.2469817658
2 0.5575816352 15.1725681026
3 0.6622114338 18.0196897526
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.482325978217233
@@ 5 2 -104.448311305180994
@@ 5 3 -104.343681506561325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5443 %
Double Excitation Contribution : 5.4557 %
||T1||/||T2|| : 4.1629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.838988 |
| 5 1 | 1 3 | 57 | | -0.475850 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078918 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.060148 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079558 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.111394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194468
Printed all double excitations greater than 0.046715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9099 %
Double Excitation Contribution : 6.0901 %
||T1||/||T2|| : 3.9268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.479298 |
| 1 5 | 2 2 | 145 | | -0.241941 |
| 5 1 | 1 3 | 57 | | 0.798629 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.084325 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.049710 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.095085 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.058836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193814
Printed all double excitations greater than 0.049356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2550 %
Double Excitation Contribution : 4.7450 %
||T1||/||T2|| : 4.4805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.940871 |
| 5 1 | 1 3 | 57 | | 0.213565 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.095515 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.048667 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.083241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043566
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= 0.662211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523567 14.246978
2 0.557581 15.172554
3 0.662211 18.019667
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 -104.343682346252365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5443 %
Double Excitation Contribution : 5.4557 %
||T1||/||T2|| : 4.1629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.838988 |
| 5 1 | 1 3 | 57 | | -0.475849 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078918 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.060148 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079558 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.111394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194468
Printed all double excitations greater than 0.046715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9099 %
Double Excitation Contribution : 6.0901 %
||T1||/||T2|| : 3.9268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.479294 |
| 1 5 | 2 2 | 145 | | -0.241944 |
| 5 1 | 1 3 | 57 | | 0.798630 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.084325 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.049710 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.095085 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.058836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193814
Printed all double excitations greater than 0.049356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2550 %
Double Excitation Contribution : 4.7450 %
||T1||/||T2|| : 4.4805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.940871 |
| 5 1 | 1 3 | 57 | | 0.213566 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.095515 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.048667 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.083241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043566
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= 0.557581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523586 14.247502
2 0.557630 15.173871
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.448263416153210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5838 %
Double Excitation Contribution : 5.4162 %
||T1||/||T2|| : 4.1789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.839355 |
| 5 1 | 1 3 | 57 | | -0.475638 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078404 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.059800 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079323 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.110825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194508
Printed all double excitations greater than 0.046546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9669 %
Double Excitation Contribution : 6.0331 %
||T1||/||T2|| : 3.9465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.478736 |
| 1 5 | 2 2 | 145 | | -0.242380 |
| 5 1 | 1 3 | 57 | | 0.799185 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.083634 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.049562 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.094432 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.058197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193873
Printed all double excitations greater than 0.049125
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523592 14.247674
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -104.482300543629336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5954 %
Double Excitation Contribution : 5.4046 %
||T1||/||T2|| : 4.1836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.839400 |
| 5 1 | 1 3 | 57 | | -0.475683 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078261 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.059707 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079253 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.110647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194520
Printed all double excitations greater than 0.046496
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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= 0.653108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4802865892 13.0692629088
2 0.5568886247 15.1537103278
3 0.6522287968 17.7480483834
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.525606351165933
@@ 5 2 -104.449004315675140
@@ 5 3 -104.353664143500538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1730 %
Double Excitation Contribution (+/-): 0.1648 % / 0.6622 %
||T1||/||T2|| : 10.9505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.829622 |
| 5 1 | 1 3 | 57 | | -0.515824 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.018281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1382 %
Double Excitation Contribution (+/-): 0.3875 % / 1.4743 %
||T1||/||T2|| : 7.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.524011 |
| 1 5 | 2 2 | 145 | | -0.273665 |
| 5 1 | 1 3 | 57 | | 0.785887 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.052384 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6280 %
Double Excitation Contribution (+/-): 0.2612 % / 1.1107 %
||T1||/||T2|| : 8.4787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.946211 |
| 5 1 | 1 3 | 57 | | 0.241921 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.024323 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.048703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023426
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= 0.652229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480285 13.069224
2 0.556886 15.153642
3 0.652227 17.747999
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 -104.353665954770250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1730 %
Double Excitation Contribution (+/-): 0.1648 % / 0.6622 %
||T1||/||T2|| : 10.9505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.829619 |
| 5 1 | 1 3 | 57 | | -0.515829 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.018281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1382 %
Double Excitation Contribution (+/-): 0.3875 % / 1.4743 %
||T1||/||T2|| : 7.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.524016 |
| 1 5 | 2 2 | 145 | | -0.273662 |
| 5 1 | 1 3 | 57 | | 0.785884 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.052384 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6280 %
Double Excitation Contribution (+/-): 0.2612 % / 1.1107 %
||T1||/||T2|| : 8.4787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.946211 |
| 5 1 | 1 3 | 57 | | 0.241918 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.024323 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.048703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023426
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= 0.556886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480232 13.067770
2 0.556908 15.154246
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.448984640388375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1781 %
Double Excitation Contribution (+/-): 0.1639 % / 0.6580 %
||T1||/||T2|| : 10.9851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.829622 |
| 5 1 | 1 3 | 57 | | -0.515882 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004964 |
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.004399 |
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.005304 |
| 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005781 |
| 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.004003 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.018107 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.007471 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.014266 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.007269 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.007325 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009901 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004226 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007751 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006683 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007453 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004847 |
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004178 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009901 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007453 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004847 |
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004178 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.005515 |
| 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004747 |
| 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003677 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.014623 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.005581 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.011639 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006416 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.011528 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.009019 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.006021 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004362 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003744 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005388 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003914 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003676 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007448 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.005338 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.006991 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.007532 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.012948 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005781 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.008275 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004398 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003676 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.007448 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005388 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.005338 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003914 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.006991 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007532 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.012948 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005781 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.008275 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004398 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.008957 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003964 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004849 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.015461 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014686 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.010336 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011594 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006908 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.007044 |
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003791 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.005145 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.006423 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016884 |
| 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.007689 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.011233 |
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | 0.004691 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.008957 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003964 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004849 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008024 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.006118 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.010304 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011286 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005721 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004232 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004564 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.007110 |
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | 0.003633 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003858 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009304 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006984 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003760 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.007539 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.008619 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.006842 |
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004130 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008278 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006237 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004116 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.004116 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | 0.004232 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004564 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.007110 |
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | 0.003633 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.009304 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006984 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003760 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003858 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.007539 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.008619 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.006842 |
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004130 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.004116 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008278 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006237 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.003626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1547 %
Double Excitation Contribution (+/-): 0.3844 % / 1.4609 %
||T1||/||T2|| : 7.2932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.523961 |
| 1 5 | 2 2 | 145 | | -0.274090 |
| 5 1 | 1 3 | 57 | | 0.785878 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.051940 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027169
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480193 13.066717
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -104.525699915630753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1820 %
Double Excitation Contribution (+/-): 0.1632 % / 0.6549 %
||T1||/||T2|| : 11.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.829605 |
| 5 1 | 1 3 | 57 | | -0.515953 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004941 |
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.004383 |
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.005298 |
| 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005776 |
| 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.004004 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017978 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.007426 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.014238 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.007258 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.007322 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009859 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004216 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007741 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006679 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007441 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004840 |
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004179 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009859 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007441 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004840 |
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004179 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.005489 |
| 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004737 |
| 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003674 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.014521 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.005552 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.011598 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006397 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.011506 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.009008 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003618 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.006021 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004358 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003743 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005382 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003913 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003672 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007442 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.005336 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.006972 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.007519 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.012928 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005775 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.008268 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004397 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003672 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.007442 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005382 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.005336 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003913 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.006972 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007519 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.012928 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005775 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.008268 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004397 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.008931 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003959 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004845 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.015374 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014653 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.010320 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011585 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006908 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.007043 |
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003792 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.005145 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.006422 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016780 |
| 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.007678 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.011218 |
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | 0.004690 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.008931 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003959 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004845 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.007972 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.006093 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.010279 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011275 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005717 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004229 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004553 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.007099 |
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | 0.003630 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003854 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009261 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006972 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003754 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.007512 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.008603 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.006807 |
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004122 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008251 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006228 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004109 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.004109 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | 0.004229 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004553 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.007099 |
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | 0.003630 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.009261 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006972 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003754 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003854 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.007512 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.008603 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.006807 |
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004122 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.004109 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008251 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006228 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.003618
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.929699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5172173120 14.0741989978
2 0.5835668711 15.8796623424
3 0.9263174337 25.2063795897
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.488675628301763
@@ 6 2 -104.422326069209362
@@ 6 3 -104.079575506601955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3049 %
Double Excitation Contribution : 4.6951 %
||T1||/||T2|| : 4.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.931177 |
| 6 1 | 1 3 | 33 | | 0.275382 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.068236 |
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.046433 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.085529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1183 %
Double Excitation Contribution : 5.8817 %
||T1||/||T2|| : 4.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.280768 |
| 6 1 | 1 3 | 33 | | 0.897427 |
| 6 1 | 2 3 | 34 | | -0.220381 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.110195 |
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.053254 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.069227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8012 %
Double Excitation Contribution : 5.1988 %
||T1||/||T2|| : 4.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.213368 |
| 6 1 | 2 3 | 34 | | 0.925946 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.087670 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.057626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045602
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= 0.926317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517214 14.074119
2 0.583564 15.879596
3 0.926318 25.206382
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -104.079575420571928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3049 %
Double Excitation Contribution : 4.6951 %
||T1||/||T2|| : 4.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.931178 |
| 6 1 | 1 3 | 33 | | 0.275380 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.068236 |
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.046433 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.085529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1183 %
Double Excitation Contribution : 5.8817 %
||T1||/||T2|| : 4.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.280767 |
| 6 1 | 1 3 | 33 | | 0.897427 |
| 6 1 | 2 3 | 34 | | -0.220386 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.110194 |
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.053254 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.069227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8012 %
Double Excitation Contribution : 5.1988 %
||T1||/||T2|| : 4.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.213364 |
| 6 1 | 2 3 | 34 | | 0.925947 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.087670 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.057626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045602
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= 0.583564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517083 14.070554
2 0.583656 15.882091
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -104.422236818397437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4210 %
Double Excitation Contribution : 4.5790 %
||T1||/||T2|| : 4.5649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.931850 |
| 6 1 | 1 3 | 33 | | 0.275239 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057198 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045220 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066886 |
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.046008 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.083313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3108 %
Double Excitation Contribution : 5.6892 %
||T1||/||T2|| : 4.0715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.280560 |
| 6 1 | 1 3 | 33 | | 0.898459 |
| 6 1 | 2 3 | 34 | | -0.220763 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.106742 |
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.052649 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.066901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047704
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517064 14.070021
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -104.488829168760688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4396 %
Double Excitation Contribution : 4.5604 %
||T1||/||T2|| : 4.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.931942 |
| 6 1 | 1 3 | 33 | | 0.275270 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057049 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045140 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066681 |
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.045937 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.082965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042710
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.895948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5086698870 13.8416117304
2 0.5671971943 15.4342207764
3 0.8921801067 24.2774556667
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.497223053363115
@@ 6 2 -104.438695746051692
@@ 6 3 -104.113712833679088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8460 %
Double Excitation Contribution (+/-): 0.1999 % / 0.9541 %
||T1||/||T2|| : 9.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.892727 |
| 6 1 | 1 3 | 33 | | 0.407409 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.022264 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.029246 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2957 %
Double Excitation Contribution (+/-): 0.3550 % / 1.3493 %
||T1||/||T2|| : 7.5945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.425070 |
| 6 1 | 1 3 | 33 | | 0.844958 |
| 6 1 | 2 3 | 34 | | -0.280547 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.042176 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.034534 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.026213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.3497 % / 1.4738 %
||T1||/||T2|| : 7.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.291996 |
| 6 1 | 2 3 | 34 | | 0.921166 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.030945 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.043569 |
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.036991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
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= 0.892180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508661 13.841371
2 0.567186 15.433910
3 0.892173 24.277253
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -104.113720268285718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8460 %
Double Excitation Contribution (+/-): 0.1999 % / 0.9541 %
||T1||/||T2|| : 9.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.892717 |
| 6 1 | 1 3 | 33 | | 0.407431 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.022265 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.029246 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2957 %
Double Excitation Contribution (+/-): 0.3550 % / 1.3493 %
||T1||/||T2|| : 7.5945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.425075 |
| 6 1 | 1 3 | 33 | | 0.844959 |
| 6 1 | 2 3 | 34 | | -0.280535 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.042177 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.034534 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.026213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1766 %
Double Excitation Contribution (+/-): 0.3497 % / 1.4738 %
||T1||/||T2|| : 7.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.291975 |
| 6 1 | 2 3 | 34 | | 0.921173 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.030943 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.043568 |
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.036991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
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= 0.567186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508451 13.835665
2 0.567222 15.434889
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -104.438671185437826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8763 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9297 %
||T1||/||T2|| : 9.3802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.892601 |
| 6 1 | 1 3 | 33 | | 0.408028 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.021677 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028645 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3473 %
Double Excitation Contribution (+/-): 0.3445 % / 1.3081 %
||T1||/||T2|| : 7.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.424376 |
| 6 1 | 1 3 | 33 | | 0.845541 |
| 6 1 | 2 3 | 34 | | -0.280743 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.040876 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025711
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508420 13.834810
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -104.497472995288504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8808 %
Double Excitation Contribution (+/-): 0.1931 % / 0.9261 %
||T1||/||T2|| : 9.3994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.892611 |
| 6 1 | 1 3 | 33 | | 0.408067 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.021587 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028562 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021159
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.929699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5172173120 14.0741989975
2 0.5835668711 15.8796623421
3 0.9263174337 25.2063795897
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.488675628310077
@@ 7 2 -104.422326069219082
@@ 7 3 -104.079575506601117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3049 %
Double Excitation Contribution : 4.6951 %
||T1||/||T2|| : 4.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.931177 |
| 7 1 | 1 3 | 33 | | 0.275382 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.068236 |
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.046433 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.085529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1183 %
Double Excitation Contribution : 5.8817 %
||T1||/||T2|| : 4.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.280768 |
| 7 1 | 1 3 | 33 | | 0.897427 |
| 7 1 | 2 3 | 34 | | 0.220381 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.110195 |
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.053254 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.069227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8012 %
Double Excitation Contribution : 5.1988 %
||T1||/||T2|| : 4.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | -0.213368 |
| 7 1 | 2 3 | 34 | | 0.925946 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.087670 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.057626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045602
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= 0.926317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517214 14.074119
2 0.583564 15.879596
3 0.926318 25.206382
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -104.079575420571132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3049 %
Double Excitation Contribution : 4.6951 %
||T1||/||T2|| : 4.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.931178 |
| 7 1 | 1 3 | 33 | | 0.275380 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.068236 |
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.046433 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.085529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1183 %
Double Excitation Contribution : 5.8817 %
||T1||/||T2|| : 4.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.280767 |
| 7 1 | 1 3 | 33 | | 0.897427 |
| 7 1 | 2 3 | 34 | | 0.220386 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.110194 |
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.053254 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.069227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8012 %
Double Excitation Contribution : 5.1988 %
||T1||/||T2|| : 4.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | -0.213364 |
| 7 1 | 2 3 | 34 | | 0.925947 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.087670 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.057626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045602
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= 0.583564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517083 14.070554
2 0.583656 15.882091
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -104.422236818403761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4210 %
Double Excitation Contribution : 4.5790 %
||T1||/||T2|| : 4.5649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.931850 |
| 7 1 | 1 3 | 33 | | 0.275239 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057198 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045220 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066886 |
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.046008 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.083313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3108 %
Double Excitation Contribution : 5.6892 %
||T1||/||T2|| : 4.0715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.280560 |
| 7 1 | 1 3 | 33 | | 0.898459 |
| 7 1 | 2 3 | 34 | | 0.220763 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.106742 |
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.052649 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.066901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047704
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517064 14.070021
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -104.488829168763459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4396 %
Double Excitation Contribution : 4.5604 %
||T1||/||T2|| : 4.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.931942 |
| 7 1 | 1 3 | 33 | | 0.275270 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057049 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045140 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066681 |
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.045937 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.082965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042710
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.895948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5086698870 13.8416117304
2 0.5671971943 15.4342207761
3 0.8921801067 24.2774556667
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.497223053362404
@@ 7 2 -104.438695746064994
@@ 7 3 -104.113712833678264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8460 %
Double Excitation Contribution (+/-): 0.1999 % / 0.9541 %
||T1||/||T2|| : 9.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.892727 |
| 7 1 | 1 3 | 33 | | 0.407409 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.022264 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.029246 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2957 %
Double Excitation Contribution (+/-): 0.3550 % / 1.3493 %
||T1||/||T2|| : 7.5945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.425070 |
| 7 1 | 1 3 | 33 | | 0.844958 |
| 7 1 | 2 3 | 34 | | 0.280547 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.042176 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.034534 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.026213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1765 %
Double Excitation Contribution (+/-): 0.3497 % / 1.4738 %
||T1||/||T2|| : 7.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | -0.291996 |
| 7 1 | 2 3 | 34 | | 0.921166 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.030945 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.043569 |
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.036991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
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= 0.892180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508661 13.841371
2 0.567186 15.433910
3 0.892173 24.277253
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -104.113720268284993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8460 %
Double Excitation Contribution (+/-): 0.1999 % / 0.9541 %
||T1||/||T2|| : 9.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.892717 |
| 7 1 | 1 3 | 33 | | 0.407431 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.022265 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.029246 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2957 %
Double Excitation Contribution (+/-): 0.3550 % / 1.3493 %
||T1||/||T2|| : 7.5945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.425075 |
| 7 1 | 1 3 | 33 | | 0.844959 |
| 7 1 | 2 3 | 34 | | 0.280535 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.042177 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.034534 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.026213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1766 %
Double Excitation Contribution (+/-): 0.3497 % / 1.4738 %
||T1||/||T2|| : 7.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | -0.291975 |
| 7 1 | 2 3 | 34 | | 0.921173 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.030943 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.043568 |
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.036991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
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= 0.567186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508451 13.835665
2 0.567222 15.434889
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -104.438671185445017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8763 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9297 %
||T1||/||T2|| : 9.3802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.892601 |
| 7 1 | 1 3 | 33 | | 0.408028 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.021677 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028645 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3473 %
Double Excitation Contribution (+/-): 0.3445 % / 1.3081 %
||T1||/||T2|| : 7.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.424376 |
| 7 1 | 1 3 | 33 | | 0.845541 |
| 7 1 | 2 3 | 34 | | 0.280743 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.040876 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025711
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508420 13.834810
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -104.497472995287708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8808 %
Double Excitation Contribution (+/-): 0.1931 % / 0.9261 %
||T1||/||T2|| : 9.3994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.892611 |
| 7 1 | 1 3 | 33 | | 0.408067 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.021587 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028562 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021159
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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= 1.103035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9318589753 25.3571726066
2 1.0949082006 29.7939677224
3 1.0991846806 29.9103366626
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.074033965027056
@@ 8 2 -103.910984739689695
@@ 8 3 -103.906708259694710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0577 %
Double Excitation Contribution : 4.9423 %
||T1||/||T2|| : 4.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.971760 |
+-----------------------------------------------------------------------------+
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051094 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.055435 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.055435 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4190 %
Double Excitation Contribution : 6.5810 %
||T1||/||T2|| : 3.7677
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 | 41 | | 0.655699 |
| 7 2 | 1 1 | 25 | | 0.655699 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054064 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054064 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.060006 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.060006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.193307
Printed all double excitations greater than 0.051307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2932 %
Double Excitation Contribution : 5.7068 %
||T1||/||T2|| : 4.0648
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 | 41 | | 0.657322 |
| 6 3 | 2 1 | 42 | | -0.194420 |
| 7 2 | 1 1 | 25 | | -0.657322 |
| 7 2 | 2 1 | 26 | | -0.194420 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.059895 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.050285 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.059895 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.050285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194209
Printed all double excitations greater than 0.047778
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= 1.099185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931859 25.357172
2 1.094903 29.793838
3 1.099179 29.910184
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.906713873055040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0577 %
Double Excitation Contribution : 4.9423 %
||T1||/||T2|| : 4.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.971760 |
+-----------------------------------------------------------------------------+
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051094 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.055435 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.055435 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4190 %
Double Excitation Contribution : 6.5810 %
||T1||/||T2|| : 3.7677
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 | 41 | | 0.655699 |
| 7 2 | 1 1 | 25 | | 0.655699 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054064 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054064 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.060006 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.060006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.193307
Printed all double excitations greater than 0.051307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2932 %
Double Excitation Contribution : 5.7068 %
||T1||/||T2|| : 4.0648
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 | 41 | | 0.657322 |
| 6 3 | 2 1 | 42 | | -0.194420 |
| 7 2 | 1 1 | 25 | | -0.657322 |
| 7 2 | 2 1 | 26 | | -0.194420 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.059895 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.050285 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.059895 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.050285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194209
Printed all double excitations greater than 0.047778
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= 1.094903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931859 25.357171
2 1.094912 29.794080
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.910980626002285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0577 %
Double Excitation Contribution : 4.9423 %
||T1||/||T2|| : 4.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.971760 |
+-----------------------------------------------------------------------------+
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051094 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.055434 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.055434 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4241 %
Double Excitation Contribution : 6.5759 %
||T1||/||T2|| : 3.7692
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 | 41 | | 0.655720 |
| 7 2 | 1 1 | 25 | | 0.655720 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054036 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054036 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.059958 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.059958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.193312
Printed all double excitations greater than 0.051287
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.931859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931890 25.358029
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -104.074002497822235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1350 %
Double Excitation Contribution : 4.8650 %
||T1||/||T2|| : 4.4221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.972154 |
+-----------------------------------------------------------------------------+
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.050778 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.054096 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.054096 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044113
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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= 1.101263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9185760305 24.9957252928
2 1.0876569407 29.5966509028
3 1.0962818039 29.8313453684
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.087316909805409
@@ 8 2 -103.918235999606352
@@ 8 3 -103.909611136430300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7648 %
Double Excitation Contribution (+/-): 0.1581 % / 1.0771 %
||T1||/||T2|| : 8.9420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.984486 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1208 %
Double Excitation Contribution (+/-): 0.5137 % / 1.3655 %
||T1||/||T2|| : 7.2259
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 | 41 | | 0.658395 |
| 6 3 | 2 1 | 42 | | -0.221798 |
| 7 2 | 1 1 | 25 | | 0.658395 |
| 7 2 | 2 1 | 26 | | 0.221798 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.029779 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.029779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3226 %
Double Excitation Contribution (+/-): 0.7935 % / 1.8839 %
||T1||/||T2|| : 6.0291
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 | 41 | | 0.666780 |
| 6 3 | 2 1 | 42 | | -0.200631 |
| 7 2 | 1 1 | 25 | | -0.666780 |
| 7 2 | 2 1 | 26 | | -0.200631 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.032772 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.032772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032726
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= 1.096282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918570 24.995563
2 1.087639 29.596150
3 1.096286 29.831449
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.909607328247219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7648 %
Double Excitation Contribution (+/-): 0.1581 % / 1.0771 %
||T1||/||T2|| : 8.9420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.984485 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1208 %
Double Excitation Contribution (+/-): 0.5137 % / 1.3655 %
||T1||/||T2|| : 7.2259
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 | 41 | | 0.658395 |
| 6 3 | 2 1 | 42 | | -0.221798 |
| 7 2 | 1 1 | 25 | | 0.658395 |
| 7 2 | 2 1 | 26 | | 0.221798 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.029779 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.029779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3262 %
Double Excitation Contribution (+/-): 0.7927 % / 1.8811 %
||T1||/||T2|| : 6.0332
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 | 41 | | 0.666792 |
| 6 3 | 2 1 | 42 | | -0.200634 |
| 7 2 | 1 1 | 25 | | -0.666792 |
| 7 2 | 2 1 | 26 | | -0.200634 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.032729 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.032729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032704
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= 1.087639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918560 24.995285
2 1.087658 29.596669
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.918235348242447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7648 %
Double Excitation Contribution (+/-): 0.1581 % / 1.0771 %
||T1||/||T2|| : 8.9420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.984485 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1236 %
Double Excitation Contribution (+/-): 0.5127 % / 1.3637 %
||T1||/||T2|| : 7.2315
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 | 41 | | 0.658412 |
| 6 3 | 2 1 | 42 | | -0.221781 |
| 7 2 | 1 1 | 25 | | 0.658412 |
| 7 2 | 2 1 | 26 | | 0.221781 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.029740 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.029740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027396
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.918560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918581 24.995871
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -104.087311567482018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7874 %
Double Excitation Contribution (+/-): 0.1566 % / 1.0560 %
||T1||/||T2|| : 9.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.984572 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022024
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.5582614670
Total MP2 energy: -104.9852601634
Total CC2 energy: -104.9865598609
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5430987 | 14.77847 | 119196.382 | 95.97 |
| ^1Ag | 2 | 0.5678253 | 15.45131 | 124623.242 | 96.87 |
| ^1Ag | 3 | 0.6626503 | 18.03163 | 145434.935 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4780433 | 13.00822 | 104918.376 | 99.23 |
| ^3Ag | 2 | 0.5524283 | 15.03234 | 121243.992 | 98.77 |
| ^3Ag | 3 | 0.6501798 | 17.69229 | 142697.972 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5235882 | 14.24756 | 114914.319 | 95.52 |
| ^1B3u | 2 | 0.6046053 | 16.45215 | 132695.527 | 96.92 |
| ^1B3u | 3 | 0.9763003 | 26.56648 | 214273.149 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5054022 | 13.75269 | 110922.967 | 98.90 |
| ^3B3u | 2 | 0.5633208 | 15.32874 | 123634.629 | 99.05 |
| ^3B3u | 3 | 0.8993255 | 24.47189 | 197379.140 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5235882 | 14.24756 | 114914.319 | 95.52 |
| ^1B2u | 2 | 0.6046053 | 16.45215 | 132695.527 | 96.92 |
| ^1B2u | 3 | 0.9763003 | 26.56648 | 214273.149 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5054022 | 13.75269 | 110922.967 | 98.90 |
| ^3B2u | 2 | 0.5633208 | 15.32874 | 123634.629 | 99.05 |
| ^3B2u | 3 | 0.8993255 | 24.47189 | 197379.140 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9297034 | 25.29852 | 204046.319 | 96.34 |
| ^1B1g | 2 | 1.0423149 | 28.36283 | 228761.674 | 95.91 |
| ^1B1g | 3 | 1.0468686 | 28.48674 | 229761.097 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9239280 | 25.14136 | 202778.765 | 98.93 |
| ^3B1g | 2 | 1.0362056 | 28.19659 | 227420.851 | 98.54 |
| ^3B1g | 3 | 1.0476312 | 28.50749 | 229928.467 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5255126 | 14.29993 | 115336.684 | 96.35 |
| ^1B1u | 2 | 0.5548552 | 15.09838 | 121776.632 | 95.52 |
| ^1B1u | 3 | 0.6618102 | 18.00877 | 145250.559 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4797295 | 13.05410 | 105288.450 | 99.40 |
| ^3B1u | 2 | 0.5543554 | 15.08478 | 121666.937 | 98.57 |
| ^3B1u | 3 | 0.6515138 | 17.72859 | 142990.753 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5183137 | 14.10403 | 113756.702 | 96.91 |
| ^1B2g | 2 | 0.5825931 | 15.85316 | 127864.400 | 95.81 |
| ^1B2g | 3 | 0.9273682 | 25.23497 | 203533.791 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5093924 | 13.86127 | 111798.714 | 99.23 |
| ^3B2g | 2 | 0.5667944 | 15.42326 | 124396.998 | 98.75 |
| ^3B2g | 3 | 0.8944921 | 24.34037 | 196318.324 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5183137 | 14.10403 | 113756.702 | 96.91 |
| ^1B3g | 2 | 0.5825931 | 15.85316 | 127864.400 | 95.81 |
| ^1B3g | 3 | 0.9273682 | 25.23497 | 203533.791 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5093924 | 13.86127 | 111798.714 | 99.23 |
| ^3B3g | 2 | 0.5667944 | 15.42326 | 124396.998 | 98.75 |
| ^3B3g | 3 | 0.8944921 | 24.34037 | 196318.324 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9374726 | 25.50993 | 205751.447 | 97.47 |
| ^1Au | 2 | 1.0962517 | 29.83053 | 240599.433 | 96.01 |
| ^1Au | 3 | 1.0982112 | 29.88385 | 241029.495 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9235187 | 25.13022 | 202688.922 | 99.34 |
| ^3Au | 2 | 1.0866162 | 29.56833 | 238484.690 | 98.65 |
| ^3Au | 3 | 1.0989258 | 29.90329 | 241186.342 | 98.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.4434611796
2 ^1Ag -104.4187345856
3 ^1Ag -104.3239095319
1 ^3Ag -104.5085165619
2 ^3Ag -104.4341315813
3 ^3Ag -104.3363800567
1 ^1B3u -104.4629716925
2 ^1B3u -104.3819545481
3 ^1B3u -104.0102595500
1 ^3B3u -104.4811576310
2 ^3B3u -104.4232390390
3 ^3B3u -104.0872343179
1 ^1B2u -104.4629716927
2 ^1B2u -104.3819545481
3 ^1B2u -104.0102595500
1 ^3B2u -104.4811576311
2 ^3B2u -104.4232390391
3 ^3B2u -104.0872343180
1 ^1B1g -104.0568564178
2 ^1B1g -103.9442449718
3 ^1B1g -103.9396912648
1 ^3B1g -104.0626318184
2 ^3B1g -103.9503542129
3 ^3B1g -103.9389286704
1 ^1B1u -104.4610472587
2 ^1B1u -104.4317046962
3 ^1B1u -104.3247496130
1 ^3B1u -104.5068303791
2 ^3B1u -104.4322045005
3 ^3B1u -104.3350460449
1 ^1B2g -104.4682461865
2 ^1B2g -104.4039667801
3 ^1B2g -104.0591916647
1 ^3B2g -104.4771674338
2 ^3B2g -104.4197654287
3 ^3B2g -104.0920677500
1 ^1B3g -104.4682461866
2 ^1B3g -104.4039667802
3 ^1B3g -104.0591916648
1 ^3B3g -104.4771674338
2 ^3B3g -104.4197654288
3 ^3B3g -104.0920677501
1 ^1Au -104.0490872793
2 ^1Au -103.8903081725
3 ^1Au -103.8883486667
1 ^3Au -104.0630411714
2 ^3Au -103.8999436520
3 ^3Au -103.8876340200
Total SCF energy: -104.5582614670
Total RSTAR energy: -104.9865598609
Total CCSD energy: -104.9965424130
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5486432 | 14.92934 | 120413.267 | 95.81 |
| ^1Ag | 2 | 0.5696243 | 15.50027 | 125018.090 | 96.39 |
| ^1Ag | 3 | 0.6694353 | 18.21626 | 146924.056 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4788760 | 13.03088 | 105101.125 | 99.21 |
| ^3Ag | 2 | 0.5561024 | 15.13232 | 122050.367 | 98.74 |
| ^3Ag | 3 | 0.6548692 | 17.81990 | 143727.171 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5270641 | 14.34214 | 115677.189 | 95.36 |
| ^1B3u | 2 | 0.6052273 | 16.46907 | 132832.045 | 96.36 |
| ^1B3u | 3 | 0.9744477 | 26.51607 | 213866.547 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5059435 | 13.76742 | 111041.761 | 98.85 |
| ^3B3u | 2 | 0.5649611 | 15.37337 | 123994.627 | 98.97 |
| ^3B3u | 3 | 0.8983519 | 24.44540 | 197165.443 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5270641 | 14.34214 | 115677.189 | 95.36 |
| ^1B2u | 2 | 0.6052273 | 16.46907 | 132832.045 | 96.36 |
| ^1B2u | 3 | 0.9744477 | 26.51607 | 213866.547 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5059435 | 13.76742 | 111041.761 | 98.85 |
| ^3B2u | 2 | 0.5649611 | 15.37337 | 123994.627 | 98.97 |
| ^3B2u | 3 | 0.8983519 | 24.44540 | 197165.443 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9258323 | 25.19318 | 203196.711 | 95.48 |
| ^1B1g | 2 | 1.0458233 | 28.45830 | 229531.683 | 95.63 |
| ^1B1g | 3 | 1.0498944 | 28.56908 | 230425.190 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9199963 | 25.03437 | 201915.853 | 98.73 |
| ^3B1g | 2 | 1.0388439 | 28.26838 | 227999.887 | 98.53 |
| ^3B1g | 3 | 1.0506585 | 28.58987 | 230592.891 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5255473 | 14.30087 | 115344.303 | 95.64 |
| ^1B1u | 2 | 0.5610267 | 15.26631 | 123131.129 | 95.40 |
| ^1B1u | 3 | 0.6633850 | 18.05162 | 145596.172 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4799168 | 13.05920 | 105329.558 | 99.34 |
| ^3B1u | 2 | 0.5595101 | 15.22504 | 122798.269 | 98.61 |
| ^3B1u | 3 | 0.6531076 | 17.77196 | 143340.550 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5176527 | 14.08605 | 113611.626 | 96.29 |
| ^1B2g | 2 | 0.5868275 | 15.96839 | 128793.738 | 95.66 |
| ^1B2g | 3 | 0.9296991 | 25.29840 | 204045.363 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5083219 | 13.83214 | 111563.769 | 99.10 |
| ^3B2g | 2 | 0.5695348 | 15.49783 | 124998.450 | 98.74 |
| ^3B2g | 3 | 0.8959477 | 24.37998 | 196637.783 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5176527 | 14.08605 | 113611.626 | 96.29 |
| ^1B3g | 2 | 0.5868275 | 15.96839 | 128793.738 | 95.66 |
| ^1B3g | 3 | 0.9296991 | 25.29840 | 204045.363 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5083219 | 13.83214 | 111563.769 | 99.10 |
| ^3B3g | 2 | 0.5695348 | 15.49783 | 124998.450 | 98.74 |
| ^3B3g | 3 | 0.8959477 | 24.37998 | 196637.783 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9330106 | 25.38851 | 204772.152 | 96.28 |
| ^1Au | 2 | 1.0991354 | 29.90900 | 241232.333 | 95.42 |
| ^1Au | 3 | 1.1030351 | 30.01511 | 242088.230 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9191198 | 25.01052 | 201723.486 | 99.08 |
| ^3Au | 2 | 1.0905991 | 29.67671 | 239358.832 | 98.73 |
| ^3Au | 3 | 1.1012629 | 29.96689 | 241699.260 | 98.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.4478991938
2 ^1Ag -104.4269180762
3 ^1Ag -104.3271071532
1 ^3Ag -104.5176664466
2 ^3Ag -104.4404400167
3 ^3Ag -104.3416732311
1 ^1B3u -104.4694783532
2 ^1B3u -104.3913150784
3 ^1B3u -104.0220947161
1 ^3B3u -104.4905989187
2 ^3B3u -104.4315813196
3 ^3B3u -104.0981905478
1 ^1B2u -104.4694783532
2 ^1B2u -104.3913150784
3 ^1B2u -104.0220947161
1 ^3B2u -104.4905989187
2 ^3B2u -104.4315813196
3 ^3B2u -104.0981905478
1 ^1B1g -104.0707100670
2 ^1B1g -103.9507191026
3 ^1B1g -103.9466479880
1 ^3B1g -104.0765460871
2 ^3B1g -103.9576984820
3 ^3B1g -103.9458838870
1 ^1B1u -104.4709950945
2 ^1B1u -104.4355157048
3 ^1B1u -104.3331574349
1 ^3B1u -104.5166256325
2 ^3B1u -104.4370323238
3 ^3B1u -104.3434348065
1 ^1B2g -104.4788897525
2 ^1B2g -104.4097149577
3 ^1B2g -104.0668433217
1 ^3B2g -104.4882204732
2 ^3B2g -104.4270075638
3 ^3B2g -104.1005947439
1 ^1B3g -104.4788897524
2 ^1B3g -104.4097149577
3 ^1B3g -104.0668433217
1 ^3B3g -104.4882204732
2 ^3B3g -104.4270075637
3 ^3B3g -104.1005947439
1 ^1Au -104.0635318295
2 ^1Au -103.8974070194
3 ^1Au -103.8935072664
1 ^3Au -104.0774225744
2 ^3Au -103.9059433181
3 ^3Au -103.8952795442
Total SCF energy: -104.5582614670
Total RSTAR energy: -104.9965424130
Total CC3 energy: -105.0058929403
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5441750 | 14.80775 | 119432.601 | 94.49 |
| ^1Ag | 2 | 0.5681945 | 15.46136 | 124704.279 | 95.52 |
| ^1Ag | 3 | 0.6650305 | 18.09640 | 145957.323 | 93.60 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4784690 | 13.01980 | 105011.800 | 99.00 |
| ^3Ag | 2 | 0.5542331 | 15.08145 | 121640.103 | 98.35 |
| ^3Ag | 3 | 0.6517308 | 17.73450 | 143038.371 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5235608 | 14.24681 | 114908.318 | 93.89 |
| ^1B3u | 2 | 0.6044245 | 16.44723 | 132655.843 | 95.47 |
| ^1B3u | 3 | 0.9723287 | 26.45841 | 213401.485 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5045559 | 13.72967 | 110737.227 | 98.49 |
| ^3B3u | 2 | 0.5639698 | 15.34640 | 123777.062 | 98.69 |
| ^3B3u | 3 | 0.8968974 | 24.40582 | 196846.230 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5235608 | 14.24681 | 114908.318 | 93.89 |
| ^1B2u | 2 | 0.6044245 | 16.44723 | 132655.843 | 95.47 |
| ^1B2u | 3 | 0.9723287 | 26.45841 | 213401.485 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5045559 | 13.72967 | 110737.227 | 98.49 |
| ^3B2u | 2 | 0.5639698 | 15.34640 | 123777.062 | 98.69 |
| ^3B2u | 3 | 0.8968974 | 24.40582 | 196846.230 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9224600 | 25.10141 | 202456.565 | 93.98 |
| ^1B1g | 2 | 1.0413149 | 28.33562 | 228542.204 | 93.74 |
| ^1B1g | 3 | 1.0454976 | 28.44944 | 229460.206 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9177730 | 24.97388 | 201427.900 | 98.28 |
| ^3B1g | 2 | 1.0349815 | 28.16328 | 227152.178 | 97.84 |
| ^3B1g | 3 | 1.0460324 | 28.46399 | 229577.578 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5235924 | 14.24767 | 114915.247 | 94.60 |
| ^1B1u | 2 | 0.5576295 | 15.17387 | 122385.533 | 93.97 |
| ^1B1u | 3 | 0.6622106 | 18.01967 | 145338.425 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4801930 | 13.06672 | 105390.186 | 99.18 |
| ^3B1u | 2 | 0.5569083 | 15.15425 | 122227.243 | 98.15 |
| ^3B1u | 3 | 0.6522270 | 17.74800 | 143147.276 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5170638 | 14.07002 | 113482.380 | 95.44 |
| ^1B2g | 2 | 0.5836561 | 15.88209 | 128097.711 | 94.31 |
| ^1B2g | 3 | 0.9263175 | 25.20638 | 203303.194 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5084199 | 13.83481 | 111585.279 | 98.88 |
| ^3B2g | 2 | 0.5672218 | 15.43489 | 124490.784 | 98.35 |
| ^3B2g | 3 | 0.8921727 | 24.27725 | 195809.267 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5170638 | 14.07002 | 113482.380 | 95.44 |
| ^1B3g | 2 | 0.5836561 | 15.88209 | 128097.711 | 94.31 |
| ^1B3g | 3 | 0.9263175 | 25.20638 | 203303.194 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5084199 | 13.83481 | 111585.279 | 98.88 |
| ^3B3g | 2 | 0.5672218 | 15.43489 | 124490.784 | 98.35 |
| ^3B3g | 3 | 0.8921727 | 24.27725 | 195809.267 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9318904 | 25.35803 | 204526.309 | 95.14 |
| ^1Au | 2 | 1.0949123 | 29.79408 | 240305.474 | 93.42 |
| ^1Au | 3 | 1.0991791 | 29.91018 | 241241.918 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9185814 | 24.99587 | 201605.306 | 98.79 |
| ^3Au | 2 | 1.0876576 | 29.59667 | 238713.247 | 98.12 |
| ^3Au | 3 | 1.0962856 | 29.83145 | 240606.878 | 97.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.4617179650
2 ^1Ag -104.4376984323
3 ^1Ag -104.3408624380
1 ^3Ag -104.5274239680
2 ^3Ag -104.4516598438
3 ^3Ag -104.3541621642
1 ^1B3u -104.4823321175
2 ^1B3u -104.4014684404
3 ^1B3u -104.0335642225
1 ^3B3u -104.5013370045
2 ^3B3u -104.4419231429
3 ^3B3u -104.1089955142
1 ^1B2u -104.4823321175
2 ^1B2u -104.4014684404
3 ^1B2u -104.0335642225
1 ^3B2u -104.5013370045
2 ^3B2u -104.4419231429
3 ^3B2u -104.1089955142
1 ^1B1g -104.0834329468
2 ^1B1g -103.9645780316
3 ^1B1g -103.9603953041
1 ^3B1g -104.0881198909
2 ^3B1g -103.9709114522
3 ^3B1g -103.9598605196
1 ^1B1u -104.4823005436
2 ^1B1u -104.4482634162
3 ^1B1u -104.3436823463
1 ^3B1u -104.5256999156
2 ^3B1u -104.4489846404
3 ^3B1u -104.3536659548
1 ^1B2g -104.4888291688
2 ^1B2g -104.4222368184
3 ^1B2g -104.0795754206
1 ^3B2g -104.4974729953
2 ^3B2g -104.4386711854
3 ^3B2g -104.1137202683
1 ^1B3g -104.4888291688
2 ^1B3g -104.4222368184
3 ^1B3g -104.0795754206
1 ^3B3g -104.4974729953
2 ^3B3g -104.4386711854
3 ^3B3g -104.1137202683
1 ^1Au -104.0740024978
2 ^1Au -103.9109806260
3 ^1Au -103.9067138731
1 ^3Au -104.0873115675
2 ^3Au -103.9182353482
3 ^3Au -103.9096073282
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 64088.372 16065.017
Date and time (Linux) : Fri Jan 24 00:32:43 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 48 minutes 12 seconds
Total wall time used in DALTON: 4 hours 27 minutes 46 seconds
Date and time (Linux) : Fri Jan 24 00:32:43 2020
Host name : nazare053.cluster
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