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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) : Wed Jan 22 15:15:08 2020
Host name : nazare081.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.68583884 Isotope 1
6 : 0.00000000 0.00000000 -0.91416116 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9141611611
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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: O C 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.915031 0.000000 1.000000 0.000000
IC 4.915031 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 102823.16 MHz ( 3.429811 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.00174375 0.00443216 0.01478409
Time used in DERHAM is 0.21 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 6.70 seconds
Total CPU time used in HERMIT: 7.23 seconds
Total wall time used in HERMIT: 1.82 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.694945 -11.381309 -1.685329 -0.783329 -0.390735
-0.069253
Huckel EWMO eigenvalues for symmetry : 2
-0.784347 -0.238753
Huckel EWMO eigenvalues for symmetry : 3
-0.784347 -0.238753
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:15:10 2020
Host name : nazare081.cluster
Title lines from ".mol" input file:
CO/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 EWMO " 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 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 1.25 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -111.846551372 4.33D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.991361
@ MULPOP C -0.14; O 0.14;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.413048351 1.18D+00 -5.66D-01 5 1 1 0
Virial theorem: -V/T = 1.961072
@ MULPOP C 0.01; O -0.01;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.452461722 2.24D-01 -3.94D-02 5 1 1 0
Virial theorem: -V/T = 1.974961
@ MULPOP C -0.14; O 0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.455570285 9.17D-02 -3.11D-03 5 1 1 0
Virial theorem: -V/T = 1.973521
@ MULPOP C -0.13; O 0.13;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.455988189 1.91D-02 -4.18D-04 5 1 1 0
Virial theorem: -V/T = 1.974192
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 6 -112.456017390 2.39D-03 -2.92D-05 5 1 1 0
Virial theorem: -V/T = 1.974144
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 7 -112.456018112 2.94D-04 -7.22D-07 5 1 1 0
Virial theorem: -V/T = 1.974154
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 8 -112.456018123 4.85D-05 -1.11D-08 5 1 1 0
Virial theorem: -V/T = 1.974154
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 9 -112.456018123 6.36D-06 -2.95D-10 5 1 1 0
Virial theorem: -V/T = 1.974154
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 10 -112.456018123 1.06D-06 -3.58D-12 5 1 1 0
Virial theorem: -V/T = 1.974154
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 11 -112.456018123 3.30D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.456018123398 3.30D-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 : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63794350 -11.24196316 -1.70879791 -0.82333107 -0.51034490
0.19518058 0.23793755 0.39535674 0.56973155 0.71888900
0.76966221 0.84949008 1.14591707 1.34768743 1.52010552
1.76208628 1.83197830 1.92640099 2.14662869 2.20810594
2.46525251 2.61210254 3.52601223 3.77889877 3.89594271
2 B1 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764
0.98535137 1.60823339 1.88642638 2.03108806 2.25784291
2.32127131 3.10433217 3.54025449 4.00637986 4.33173040
5.19427150 5.36108479 5.55534927 6.21652355 6.43398714
6.89729010
3 B2 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764
0.98535137 1.60823339 1.88642638 2.03108806 2.25784291
2.32127131 3.10433217 3.54025449 4.00637986 4.33173040
5.19427150 5.36108479 5.55534927 6.21652355 6.43398714
6.89729010
4 A2 0.56973155 1.34768743 1.76208628 2.20810594 3.77889877
4.06452594 4.33386356 5.08730425 5.92698936 7.26837033
7.52579817 9.31724500 11.19394831 11.92623936 12.91161447
22.15666595
E(LUMO) : 0.18881075 au (symmetry 2)
- E(HOMO) : -0.51034490 au (symmetry 1)
------------------------------------------
gap : 0.69915565 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.997 1.096
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.456018123398
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -142.456018123398
@ Final gradient norm: 0.000000330034
Date and time (Linux) : Wed Jan 22 15:15:11 2020
Host name : nazare081.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0009 1.0040 -0.0235 -0.0045 -0.0043 0.0028 0.0000
2 C :s 0.0023 0.0308 0.6386 0.4285 0.5906 -0.1251 -0.2963
3 C :s -0.0022 0.0004 -0.0197 -0.0014 -0.0383 -0.6118 -1.3802
4 C :s -0.0038 -0.0154 -0.2045 -0.0402 0.1259 3.7548 -5.0701
5 C :s -0.0009 -0.0102 -0.1618 -0.1518 0.2857 5.4445 3.8719
6 C :pz 0.0014 0.0287 0.5964 0.4170 -0.7367 0.0869 0.2290
7 C :pz -0.0032 -0.0194 -0.0514 -0.0143 0.0124 -0.0372 0.4820
8 C :pz 0.0026 -0.0001 -0.2280 -0.1224 0.1850 3.1516 -4.7196
9 C :pz -0.0003 -0.0070 -0.1444 -0.1171 0.0999 1.8944 -2.0529
10 C :dxx -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314
11 C :dyy -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314
12 C :dzz 0.0003 0.0010 0.0208 0.0149 -0.0077 0.0392 0.0392
13 C :dxx 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135
14 C :dyy 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135
15 C :dzz -0.0021 -0.0094 -0.0214 -0.0154 0.0045 -0.1288 -0.6348
16 C :dxx 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447
17 C :dyy 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447
18 C :dzz 0.0004 0.0015 0.0035 0.0047 -0.0070 0.1352 -2.1066
19 C :fxxz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034
20 C :fyyz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034
21 C :fzzz 0.0000 0.0005 0.0040 0.0019 -0.0015 -0.0093 -0.0197
22 C :fxxz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774
23 C :fyyz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774
24 C :fzzz -0.0006 -0.0024 0.0029 0.0024 -0.0060 -0.1137 0.1514
26 C :g500 -0.0001 -0.0008 -0.0016 -0.0011 0.0018 0.0070 0.0195
27 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323
29 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323
30 C :g500 0.0002 0.0006 0.0039 0.0030 -0.0015 0.0127 0.0101
31 O :s 1.0021 -0.0019 -0.0122 0.0029 -0.0016 -0.0387 0.0231
32 O :s 0.0128 0.0107 0.8500 -0.3950 -0.1907 -0.3421 0.1780
33 O :s 0.0005 -0.0039 -0.0124 -0.0140 0.0151 0.4643 -0.0411
34 O :s 0.0017 0.0140 -0.1216 -0.1341 0.0228 -0.5951 0.7510
35 O :s -0.0066 -0.0102 -0.1578 -0.1213 -0.1211 -8.7905 9.4688
36 O :pz -0.0096 -0.0098 -0.3997 -0.9009 0.1859 -0.1484 0.0033
37 O :pz 0.0046 0.0011 0.0045 -0.0129 0.0100 -0.1976 0.0422
38 O :pz -0.0017 0.0040 0.1726 0.2428 -0.1000 1.5419 -1.1084
39 O :pz 0.0026 0.0036 0.0872 0.0888 -0.0063 1.2621 -1.9316
40 O :dxx -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065
41 O :dyy -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065
42 O :dzz -0.0004 -0.0003 0.0055 0.0012 -0.0021 0.0088 -0.0123
43 O :dxx -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120
44 O :dyy -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120
45 O :dzz 0.0006 0.0033 0.0072 0.0103 -0.0043 0.0454 0.0660
46 O :dxx 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718
47 O :dyy 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718
48 O :dzz 0.0009 0.0003 0.0011 -0.0221 0.0119 0.2655 -0.2089
52 O :fxxz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589
53 O :fyyz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589
54 O :fzzz 0.0003 -0.0010 -0.0098 -0.0153 0.0081 -0.0876 0.0787
56 O :g500 -0.0002 0.0001 0.0008 -0.0003 0.0000 0.0123 -0.0034
Orbital 8 9 10 11 12 13 14
1 C :s -0.0027 0.0000 -0.0077 -0.0038 -0.0163 -0.0239 0.0000
2 C :s -0.1029 0.0000 -0.1126 -0.0818 -0.6293 -0.0952 0.0000
3 C :s -1.3551 -0.0000 1.6015 -0.0976 3.4012 -0.7008 -0.0000
4 C :s -13.0370 -0.0000 -4.8301 -2.2374 7.2103 -25.9570 -0.0000
5 C :s 1.2678 -0.0000 -5.6911 -1.5668 -5.6602 -1.1349 -0.0000
6 C :pz -0.0348 -0.0000 0.0744 -0.1268 0.5053 0.6451 0.0000
7 C :pz 0.7363 -0.0000 -0.4366 1.5571 -1.7662 3.2935 -0.0000
8 C :pz -12.5796 -0.0000 -2.0409 -2.8373 12.7224 -33.1369 -0.0000
9 C :pz 0.3356 -0.0000 -2.6754 -0.7600 1.4498 -1.0633 -0.0000
10 C :dxx -0.0103 -0.2019 0.0132 -0.0200 -0.0651 -0.0518 -0.0881
11 C :dyy -0.0103 0.2019 0.0132 -0.0200 -0.0651 -0.0518 0.0881
12 C :dzz -0.0083 0.0000 -0.0932 0.0379 -0.1293 0.0612 0.0000
13 C :dxx 0.0928 1.0419 0.2127 -0.0061 0.7051 0.4230 0.4835
14 C :dyy 0.0928 -1.0419 0.2127 -0.0061 0.7051 0.4230 -0.4835
15 C :dzz -0.7628 -0.0000 0.1881 0.3336 1.7423 -1.6975 -0.0000
16 C :dxx -0.9965 -0.6539 1.0401 -1.2568 2.6836 -1.1154 -0.4512
17 C :dyy -0.9965 0.6539 1.0401 -1.2568 2.6836 -1.1154 0.4512
18 C :dzz -2.2090 -0.0000 -0.9900 0.3394 4.6615 -4.7182 -0.0000
19 C :fxxz 0.0499 0.0013 0.0068 -0.0080 -0.0135 0.1065 -0.0158
20 C :fyyz 0.0499 -0.0013 0.0068 -0.0080 -0.0135 0.1065 0.0158
21 C :fzzz 0.0112 -0.0000 -0.0163 0.0354 0.0495 0.0149 -0.0000
22 C :fxxz 0.7705 -0.0272 0.0214 0.4005 -0.8191 2.2012 -0.0671
23 C :fyyz 0.7705 0.0272 0.0214 0.4005 -0.8191 2.2012 0.0671
24 C :fzzz 0.6503 -0.0000 -0.2437 0.5887 -0.5146 1.7578 -0.0000
25 C :g500 -0.0086 -0.0970 0.0090 -0.0048 -0.0153 -0.0209 -0.0450
26 C :g500 -0.0172 -0.0000 0.0179 -0.0096 -0.0305 -0.0419 -0.0000
27 C :g500 0.0174 -0.0999 -0.0080 -0.0357 -0.0851 0.0544 -0.0717
28 C :g500 -0.0086 0.0970 0.0090 -0.0048 -0.0153 -0.0209 0.0450
29 C :g500 0.0174 0.0999 -0.0080 -0.0357 -0.0851 0.0544 0.0717
30 C :g500 0.0168 0.0000 -0.0360 -0.0050 -0.0373 0.0406 0.0000
31 O :s -0.0118 -0.0000 0.0639 0.1154 -0.0273 0.0088 0.0000
32 O :s -0.0249 0.0000 -0.1015 0.2323 -0.0514 0.0308 0.0000
33 O :s 0.1212 0.0000 -0.5412 -1.9153 -0.2871 0.3229 -0.0000
34 O :s 3.4488 0.0000 1.4448 -5.6276 -1.8517 8.1453 0.0000
35 O :s 13.6398 0.0000 11.2312 18.3572 -18.0865 29.6260 0.0000
36 O :pz 0.2183 0.0000 -0.0279 -0.1452 0.0087 -0.4795 0.0000
37 O :pz 0.2731 0.0000 0.4159 -0.3028 -0.0242 0.6224 0.0000
38 O :pz -3.6779 -0.0000 -2.8239 2.2241 2.0955 -7.8847 -0.0000
39 O :pz -5.7495 -0.0000 0.6147 -4.0704 3.4350 -6.6150 -0.0000
40 O :dxx 0.0023 -0.0026 -0.0249 -0.0482 0.0050 -0.0077 0.0396
41 O :dyy 0.0023 0.0026 -0.0249 -0.0482 0.0050 -0.0077 -0.0396
42 O :dzz 0.0088 0.0000 -0.0301 -0.0419 0.0263 0.0051 -0.0000
43 O :dxx 0.0140 -0.0078 -0.0448 -0.1211 0.0068 0.0020 -0.1072
44 O :dyy 0.0140 0.0078 -0.0448 -0.1211 0.0068 0.0020 0.1072
45 O :dzz 0.0485 0.0000 0.0229 -0.3023 -0.2130 0.2162 -0.0000
46 O :dxx 0.1204 0.0018 -0.5125 -2.0639 0.0813 0.3233 0.6942
47 O :dyy 0.1204 -0.0018 -0.5125 -2.0639 0.0813 0.3233 -0.6942
48 O :dzz 0.7726 0.0000 -0.8100 -1.8943 0.3572 0.9661 0.0000
49 O :fxxz 0.0032 0.0013 0.0132 -0.0074 -0.0018 0.0135 0.0008
50 O :fyyz 0.0032 -0.0013 0.0132 -0.0074 -0.0018 0.0135 -0.0008
52 O :fxxz 0.1816 -0.0055 0.2298 -0.1829 -0.0956 0.3997 -0.0671
53 O :fyyz 0.1816 0.0055 0.2298 -0.1829 -0.0956 0.3997 0.0671
54 O :fzzz 0.1206 0.0000 0.2585 -0.1664 -0.1786 0.3860 0.0000
55 O :g500 -0.0014 -0.0002 -0.0078 -0.0189 -0.0002 -0.0031 0.0071
56 O :g500 -0.0027 0.0000 -0.0156 -0.0378 -0.0005 -0.0063 -0.0000
57 O :g500 0.0050 -0.0011 -0.0194 -0.0272 0.0052 0.0011 0.0173
58 O :g500 -0.0014 0.0002 -0.0078 -0.0189 -0.0002 -0.0031 -0.0071
59 O :g500 0.0050 0.0011 -0.0194 -0.0272 0.0052 0.0011 -0.0173
60 O :g500 0.0105 0.0000 -0.0078 -0.0155 0.0201 0.0062 0.0000
Orbital 15
1 C :s -0.0585
2 C :s -0.5367
3 C :s 5.1711
4 C :s -6.4181
5 C :s -1.3374
6 C :pz -0.6894
7 C :pz 1.9817
8 C :pz -7.5588
9 C :pz -1.0201
10 C :dxx -0.0115
11 C :dyy -0.0115
12 C :dzz 0.1631
13 C :dxx 0.3875
14 C :dyy 0.3875
15 C :dzz -0.7065
16 C :dxx 0.7154
17 C :dyy 0.7154
18 C :dzz -2.1172
21 C :fzzz -0.0821
22 C :fxxz 0.4119
23 C :fyyz 0.4119
24 C :fzzz -0.1755
27 C :g500 0.0909
29 C :g500 0.0909
30 C :g500 0.0280
32 O :s 0.2742
33 O :s 1.4654
34 O :s 3.3286
35 O :s 2.4915
36 O :pz -0.2123
37 O :pz 0.2323
38 O :pz -0.8062
39 O :pz 2.0698
40 O :dxx 0.0258
41 O :dyy 0.0258
42 O :dzz -0.0567
43 O :dxx 0.0659
44 O :dyy 0.0659
45 O :dzz 0.4164
46 O :dxx 1.4133
47 O :dyy 1.4133
48 O :dzz -1.3891
49 O :fxxz 0.0140
50 O :fyyz 0.0140
52 O :fxxz 0.1201
53 O :fyyz 0.1201
54 O :fzzz 0.4296
55 O :g500 0.0148
56 O :g500 0.0296
58 O :g500 0.0148
60 O :g500 -0.0406
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383
2 C :px -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574
3 C :px -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914
4 C :px -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341
5 C :dxz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338
6 C :dxz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936
7 C :dxz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756
8 C :fxxx -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
9 C :fxyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
10 C :fxzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396
11 C :fxxx -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
12 C :fxyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
13 C :fxzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207
14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411
17 O :px 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437
18 O :px -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287
19 O :px -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340
20 O :px -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291
21 O :dxz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773
22 O :dxz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805
23 O :dxz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004
24 O :fxxx 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
25 O :fxyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
26 O :fxzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222
27 O :fxxx -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
28 O :fxyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
29 O :fxzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573
30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630
Orbital 8 9 10 11
1 C :px 0.0000 0.3192 0.2043 0.9105
2 C :px 0.0000 -0.4224 -1.2355 -2.6221
3 C :px -0.0000 -0.7172 1.5282 12.3778
4 C :px -0.0000 -0.3274 0.1788 -1.0143
5 C :dxz -0.0000 -0.6714 0.0328 0.3104
6 C :dxz 0.0000 3.4800 -1.2402 -1.7941
7 C :dxz 0.0000 -2.0430 0.1597 0.6349
8 C :fxxx 0.0234 -0.0114 0.0126 -0.0969
9 C :fxyy -0.0702 -0.0114 0.0126 -0.0969
10 C :fxzz 0.0000 -0.0895 -0.1695 -0.1004
11 C :fxxx -0.2153 -0.0900 -0.5570 -1.7067
12 C :fxyy 0.6460 -0.0900 -0.5570 -1.7067
13 C :fxzz 0.0000 -0.8632 0.3270 -1.7495
14 C :g500 -0.0042 -0.3068 0.0682 0.1485
15 C :g500 0.0127 -0.3068 0.0682 0.1485
16 C :g500 -0.0000 -0.4251 0.0721 0.1440
17 O :px -0.0000 -0.5649 -0.1927 0.0717
18 O :px 0.0000 -2.7881 -3.1212 0.7710
19 O :px -0.0000 12.4328 11.1131 -2.4299
20 O :px 0.0000 0.4205 -0.8039 -0.5415
21 O :dxz 0.0000 -0.0295 -0.0443 0.0172
22 O :dxz -0.0000 -0.1083 0.0979 -0.1177
23 O :dxz 0.0000 -0.5446 -1.4449 0.2117
24 O :fxxx -0.0004 -0.0473 -0.0464 0.0095
25 O :fxyy 0.0012 -0.0473 -0.0464 0.0095
26 O :fxzz 0.0000 -0.0298 -0.0244 0.0218
27 O :fxxx -0.0014 -1.2400 -1.3018 0.3160
28 O :fxyy 0.0042 -1.2400 -1.3018 0.3160
29 O :fxzz 0.0000 -1.2154 -1.1147 0.3479
30 O :g500 -0.0017 -0.0302 0.0013 0.0088
31 O :g500 0.0052 -0.0302 0.0013 0.0088
32 O :g500 0.0000 -0.0233 -0.0435 0.0047
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383
2 C :py -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574
3 C :py -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914
4 C :py -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341
5 C :dyz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338
6 C :dyz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936
7 C :dyz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756
8 C :fxxy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
9 C :fyyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
10 C :fyzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396
11 C :fxxy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
12 C :fyyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
13 C :fyzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207
14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411
17 O :py 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437
18 O :py -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287
19 O :py -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340
20 O :py -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291
21 O :dyz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773
22 O :dyz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805
23 O :dyz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004
24 O :fxxy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
25 O :fyyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
26 O :fyzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222
27 O :fxxy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
28 O :fyyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
29 O :fyzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573
30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630
Orbital 8 9 10 11
1 C :py 0.0000 0.3192 0.2043 0.9105
2 C :py -0.0000 -0.4224 -1.2355 -2.6221
3 C :py -0.0000 -0.7172 1.5282 12.3778
4 C :py -0.0000 -0.3274 0.1788 -1.0143
5 C :dyz 0.0000 -0.6714 0.0328 0.3104
6 C :dyz -0.0000 3.4800 -1.2402 -1.7941
7 C :dyz -0.0000 -2.0430 0.1597 0.6349
8 C :fxxy -0.0702 -0.0114 0.0126 -0.0969
9 C :fyyy 0.0234 -0.0114 0.0126 -0.0969
10 C :fyzz 0.0000 -0.0895 -0.1695 -0.1004
11 C :fxxy 0.6460 -0.0900 -0.5570 -1.7067
12 C :fyyy -0.2153 -0.0900 -0.5570 -1.7067
13 C :fyzz -0.0000 -0.8632 0.3270 -1.7495
14 C :g500 0.0127 -0.3068 0.0682 0.1485
15 C :g500 -0.0042 -0.3068 0.0682 0.1485
16 C :g500 0.0000 -0.4251 0.0721 0.1440
17 O :py -0.0000 -0.5649 -0.1927 0.0717
18 O :py -0.0000 -2.7881 -3.1212 0.7710
19 O :py 0.0000 12.4328 11.1131 -2.4299
20 O :py 0.0000 0.4205 -0.8039 -0.5415
21 O :dyz -0.0000 -0.0295 -0.0443 0.0172
22 O :dyz 0.0000 -0.1083 0.0979 -0.1177
23 O :dyz -0.0000 -0.5446 -1.4449 0.2117
24 O :fxxy 0.0012 -0.0473 -0.0464 0.0095
25 O :fyyy -0.0004 -0.0473 -0.0464 0.0095
26 O :fyzz 0.0000 -0.0298 -0.0244 0.0218
27 O :fxxy 0.0042 -1.2400 -1.3018 0.3160
28 O :fyyy -0.0014 -1.2400 -1.3018 0.3160
29 O :fyzz 0.0000 -1.2154 -1.1147 0.3479
30 O :g500 0.0052 -0.0302 0.0013 0.0088
31 O :g500 -0.0017 -0.0302 0.0013 0.0088
32 O :g500 -0.0000 -0.0233 -0.0435 0.0047
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4037 -0.1762 -1.1580 0.2708 -2.5075 1.0088 -0.1218
2 C :dxy -2.0838 0.9671 6.9730 -2.0057 11.4943 -5.1187 -0.8224
3 C :dxy 1.3079 -0.9025 -1.0126 -0.4571 -1.0790 -0.0159 -0.2906
4 C :fxyz -0.0026 -0.0315 0.0363 0.0180 -0.0769 -0.2433 -0.0682
5 C :fxyz 0.0544 -0.1342 -0.0993 -1.8744 0.1087 -0.4963 -1.2607
6 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550
7 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550
8 C :g500 0.1998 -0.1434 -0.5897 -0.0231 -1.2691 0.2466 -0.2231
9 O :dxy 0.0053 0.0791 -0.0193 0.0136 -0.0057 0.0098 0.0453
10 O :dxy 0.0156 -0.2143 0.1307 -0.0550 -0.3104 -0.8652 0.1043
11 O :dxy -0.0035 1.3884 -0.3994 1.8263 0.1712 1.4568 1.3797
12 O :fxyz -0.0027 0.0016 0.0003 0.0237 0.0137 0.0180 0.0916
13 O :fxyz 0.0110 -0.1342 -0.0143 -0.4417 -0.0683 -0.7863 -1.8132
14 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324
15 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324
16 O :g500 0.0021 0.0346 -0.0185 0.0512 -0.0100 0.0689 0.0807
Orbital 8 9 10
1 C :dxy -0.0000 -0.1437 -0.2946
2 C :dxy -0.0000 1.3856 5.4366
3 C :dxy -0.0000 0.2360 -0.1550
4 C :fxyz -0.0000 -0.3805 1.0901
5 C :fxyz 0.0000 1.2532 0.5810
6 C :g500 -0.2873 -0.1895 -0.6142
7 C :g500 0.2873 -0.1895 -0.6142
8 C :g500 0.0000 0.8298 0.1313
9 O :dxy 0.0000 -0.1078 -0.2122
10 O :dxy -0.0000 -0.0308 0.1207
11 O :dxy -0.0000 -1.0664 -0.8151
12 O :fxyz 0.0000 0.0604 -0.0763
13 O :fxyz 0.0000 0.7147 1.1847
14 O :g500 -0.0085 -0.0665 -0.1247
15 O :g500 0.0085 -0.0665 -0.1247
16 O :g500 0.0000 -0.2055 -0.1273
Total CPU time used in SIRIUS : 3.15 seconds
Total wall time used in SIRIUS : 1.13 seconds
Date and time (Linux) : Wed Jan 22 15:15:11 2020
Host name : nazare081.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6379
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2420
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -112.8024689834686001
Iter. 1: Coupled cluster CC2 energy : -112.8023992170789995
Iter. 2: Coupled cluster CC2 energy : -112.8045109693101153
Iter. 3: Coupled cluster CC2 energy : -112.8047920945482616
Iter. 4: Coupled cluster CC2 energy : -112.8047345226546980
Iter. 5: Coupled cluster CC2 energy : -112.8047341654308582
Iter. 6: Coupled cluster CC2 energy : -112.8047354503292468
Iter. 7: Coupled cluster CC2 energy : -112.8047354618818190
Iter. 8: Coupled cluster CC2 energy : -112.8047353997651783
Iter. 9: Coupled cluster CC2 energy : -112.8047354012263099
CC2 energy converged to within 0.10D-07 is -112.804735401226
Final 2-norm of the CC vector function: 3.96513606D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4560181234
Total MP2 energy: -112.8024689835
Total CC2 energy: -112.8047354012
+--------------------------------------------+
! 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: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4544266751 12.3655788509
2 0.4978645404 13.5475832942
3 0.6391290362 17.3915857644
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.350308726145826
@@ 1 2 -112.306870860793353
@@ 1 3 -112.165606365003882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3969 %
Double Excitation Contribution : 3.6031 %
||T1||/||T2|| : 5.1724
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 | 111 | | 0.969678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.064357 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.071045 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.049462 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.066886 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.066886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3860 %
Double Excitation Contribution : 2.6140 %
||T1||/||T2|| : 6.1037
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 | 112 | | 0.970604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.045520 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.085074 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.045654 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.043193 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.043193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197369
Printed all double excitations greater than 0.032336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0544 %
Double Excitation Contribution : 3.9456 %
||T1||/||T2|| : 4.9341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.947424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055821 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.080005 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.055931 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.067498 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.067498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196015
Printed all double excitations greater than 0.039727
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4239802302 11.5370889412
2 0.4609222155 12.5423314978
3 0.5788715095 15.7518950542
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.380755171032277
@@ 1 2 -112.343813185691076
@@ 1 3 -112.225863891690906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2664 %
Double Excitation Contribution (+/-): 0.1899 % / 0.5437 %
||T1||/||T2|| : 11.6322
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 | 111 | | 0.829586 |
| 1 1 | 2 3 | 112 | | 0.518088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.018819 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.021259 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.025689 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.025689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1733 %
Double Excitation Contribution (+/-): 0.1839 % / 0.6427 %
||T1||/||T2|| : 10.9529
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 | 111 | | -0.510020 |
| 1 1 | 2 3 | 112 | | 0.821908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040620 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.023416 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.019399 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.018900 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.019399 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.018900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2646 %
Double Excitation Contribution (+/-): 0.2876 % / 0.4478 %
||T1||/||T2|| : 11.6180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.522008 |
| 2 2 | 2 1 | 167 | | -0.386358 |
| 2 2 | 3 1 | 168 | | 0.207422 |
| 3 3 | 1 1 | 197 | | -0.522008 |
| 3 3 | 2 1 | 198 | | -0.386358 |
| 3 3 | 3 1 | 199 | | 0.207422 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.019890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017151
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4130533270 11.2397527808
2 0.5300292835 14.4228304759
3 0.6353164654 17.2878404340
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.391682074205434
@@ 2 2 -112.274706117725572
@@ 2 3 -112.169418935860847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4907 %
Double Excitation Contribution : 3.5093 %
||T1||/||T2|| : 5.2437
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 | 63 | | 0.928758 |
| 2 1 | 2 3 | 64 | | 0.265245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.059072 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.074466 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.050200 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.046335 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.048402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1308 %
Double Excitation Contribution : 2.8692 %
||T1||/||T2|| : 5.8183
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 | 63 | | -0.282688 |
| 2 1 | 2 3 | 64 | | 0.917998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.044960 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.056549 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.055614 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.042568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1764 %
Double Excitation Contribution : 4.8236 %
||T1||/||T2|| : 4.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.856984 |
| 2 1 | 2 2 | 33 | | 0.384514 |
| 2 1 | 3 2 | 34 | | -0.198452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.044584 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059939 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.053175 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.070876 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.046101 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.055163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043926
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3332157565 9.0672619738
2 0.4985639596 13.5666154590
3 0.5980026073 16.2724787059
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.471519644767966
@@ 2 2 -112.306171441584993
@@ 2 3 -112.206732793922072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4392 %
Double Excitation Contribution (+/-): 0.1280 % / 0.4328 %
||T1||/||T2|| : 13.3155
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 | 63 | | 0.794174 |
| 2 1 | 2 3 | 64 | | 0.545386 |
| 2 1 | 3 3 | 65 | | -0.239968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015264 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020293 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.015382 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.017478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1439 %
Double Excitation Contribution (+/-): 0.1939 % / 0.6623 %
||T1||/||T2|| : 10.7612
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 | 63 | | -0.575664 |
| 2 1 | 2 3 | 64 | | 0.786130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022589 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.023598 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.022333 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5655 %
Double Excitation Contribution (+/-): 0.4294 % / 1.0051 %
||T1||/||T2|| : 8.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.794445 |
| 2 1 | 2 2 | 33 | | -0.521711 |
| 2 1 | 3 2 | 34 | | 0.235783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.026250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023954
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4130533270 11.2397527808
2 0.5300292835 14.4228304759
3 0.6353164654 17.2878404340
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.391682074205448
@@ 3 2 -112.274706117725728
@@ 3 3 -112.169418935860861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4907 %
Double Excitation Contribution : 3.5093 %
||T1||/||T2|| : 5.2437
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 | 63 | | 0.928758 |
| 3 1 | 2 3 | 64 | | 0.265245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.059072 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.074466 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.050200 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.048402 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.046335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1308 %
Double Excitation Contribution : 2.8692 %
||T1||/||T2|| : 5.8183
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 | 63 | | -0.282688 |
| 3 1 | 2 3 | 64 | | 0.917998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.044960 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.056549 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.042568 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.055614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1764 %
Double Excitation Contribution : 4.8236 %
||T1||/||T2|| : 4.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.856984 |
| 3 1 | 2 2 | 33 | | 0.384514 |
| 3 1 | 3 2 | 34 | | -0.198452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.044584 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070876 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.046101 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.055163 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.059939 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.053175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043926
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3332157565 9.0672619738
2 0.4985639596 13.5666154590
3 0.5980026073 16.2724787059
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.471519644767994
@@ 3 2 -112.306171441585107
@@ 3 3 -112.206732793922100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4392 %
Double Excitation Contribution (+/-): 0.1280 % / 0.4328 %
||T1||/||T2|| : 13.3155
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 | 63 | | 0.794174 |
| 3 1 | 2 3 | 64 | | 0.545386 |
| 3 1 | 3 3 | 65 | | -0.239968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015264 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020293 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.015382 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.017478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1439 %
Double Excitation Contribution (+/-): 0.1939 % / 0.6623 %
||T1||/||T2|| : 10.7612
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 | 63 | | -0.575664 |
| 3 1 | 2 3 | 64 | | 0.786130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022589 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023598 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.022333 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5655 %
Double Excitation Contribution (+/-): 0.4294 % / 1.0051 %
||T1||/||T2|| : 8.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.794445 |
| 3 1 | 2 2 | 33 | | -0.521711 |
| 3 1 | 3 2 | 34 | | 0.235783 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.026250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023954
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6369956339 17.3335329337
2 0.6441562661 17.5283836486
3 0.7373791484 20.0651073154
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.167739767341359
@@ 4 2 -112.160579135107369
@@ 4 3 -112.067356252831516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1759 %
Double Excitation Contribution : 2.8241 %
||T1||/||T2|| : 5.8660
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 | 80 | | -0.568992 |
| 2 3 | 2 1 | 81 | | -0.357127 |
| 3 2 | 1 1 | 49 | | 0.568992 |
| 3 2 | 2 1 | 50 | | 0.357127 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.007708 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.007708 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.008247 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.008247 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007381 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010197 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.013921 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.007156 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010617 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.008015 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.007381 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010197 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.013921 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.007156 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.010617 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.008015 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.007381 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.013921 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.010617 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010197 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.007156 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.008015 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.007381 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.013921 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.010617 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010197 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.007156 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.008015 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.008412 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.017903 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.009752 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.007885 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010038 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.012106 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.012228 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.007060 |
| 4 1 1 1 | 6 50 2 2 | 22 105 | 38358 | -0.007226 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.007063 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.007877 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.008412 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.017903 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.009752 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.007885 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.010038 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.012106 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.012228 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.007885 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.015249 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013819 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.007900 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011602 |
| 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | 0.007113 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.029570 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.027497 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.007309 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012455 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.014900 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.010959 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015726 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.007472 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.015249 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013819 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.007900 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011602 |
| 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | -0.007113 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.029570 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.008180 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.024845 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.008039 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009946 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.007885 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.029570 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.008180 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.024845 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.008039 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009946 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.012585 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.010959 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013090 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.006741 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.029570 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.027497 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.007309 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012455 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.007060 |
| 4 2 1 2 | 3 4 2 1 | 19 169 | 45395 | 0.007226 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.007063 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.007877 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.012585 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.010959 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013090 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.006741 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.014900 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.010959 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015726 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.007472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.197156
Printed all double excitations greater than 0.006722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7833 %
Double Excitation Contribution : 3.2167 %
||T1||/||T2|| : 5.4852
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 | 80 | | 0.580946 |
| 2 3 | 2 1 | 81 | | 0.342887 |
| 3 2 | 1 1 | 49 | | 0.580946 |
| 3 2 | 2 1 | 50 | | 0.342887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.009937 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.010399 |
| 3 2 1 1 | 1 1 3 1 | 63 1 | 63 | -0.007731 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | 5116 | 0.012853 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.011009 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.010399 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | 0.011009 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 5281 | 0.008195 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | 10169 | -0.007731 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.024498 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.020989 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010597 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.020989 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.015150 |
| 3 2 1 1 | 3 2 3 3 | 65 64 | 10397 | 0.007229 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.010597 |
| 3 2 1 1 | 2 3 3 3 | 64 65 | 10560 | 0.007229 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007489 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010363 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.014116 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010592 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.007791 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.008516 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.008516 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.007489 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.014116 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.010592 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.010363 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | 0.007791 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | 18465 | 0.009745 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | 15401 | 0.009402 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.008756 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.019027 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.010122 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008066 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010345 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.012804 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.012701 |
| 4 1 1 1 | 6 50 2 2 | 22 105 | 38358 | -0.007423 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.007686 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.008756 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.019027 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.010122 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008066 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010345 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.012804 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.012701 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.016006 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014446 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.008283 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.012102 |
| 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | 0.007448 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.035567 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.008549 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.029591 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.007967 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012926 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.015036 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.010997 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015300 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.007232 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.016006 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.014446 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.008283 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.012102 |
| 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | 0.007448 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.031858 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.008685 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.025257 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.007551 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.010434 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.031858 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.008685 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.025257 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.007551 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.010434 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.012952 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.012711 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013673 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.007391 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.035567 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.008549 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.029591 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | 0.007967 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.012926 |
| 4 2 1 2 | 3 4 2 1 | 19 169 | 45395 | -0.007423 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | -0.007686 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.012952 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.012711 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.013673 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | -0.007391 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.015036 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.010997 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.015300 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.007232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.007174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5344 %
Double Excitation Contribution : 3.4656 %
||T1||/||T2|| : 5.2778
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 | 33 | | 0.968278 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.057537 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.059611 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.062172 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.042989 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.052397 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.042218 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | -0.042218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037232
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6083065078 16.5528621012
2 0.6366566755 17.3243094073
3 0.7236626311 19.6918618946
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.196428893424454
@@ 4 2 -112.168078725710643
@@ 4 3 -112.081072770078308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2110 %
Double Excitation Contribution (+/-): 0.2103 % / 0.5787 %
||T1||/||T2|| : 11.2136
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 | 80 | | 0.543890 |
| 2 3 | 2 1 | 81 | | 0.376209 |
| 3 2 | 1 1 | 49 | | 0.543890 |
| 3 2 | 2 1 | 50 | | 0.376209 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.003858 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.003650 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004745 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.004873 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004278 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.003779 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.003638 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.004873 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004278 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.003779 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004745 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.003638 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.003650 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.003858 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.003992 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004014 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.003872 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.005737 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007822 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.004970 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.004530 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.003693 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005364 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004768 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.004019 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.005316 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.004543 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.005609 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004083 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.003576 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.003919 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004014 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.003872 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.005737 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007822 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.004970 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.004530 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.003693 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005364 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004768 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.004019 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.005316 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004543 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.005609 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.003964 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006738 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006879 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005191 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006273 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.003665 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.003573 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.004569 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005309 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013077 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012875 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.003719 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.005723 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.007315 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.004493 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007602 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006738 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006879 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005191 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006273 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.003665 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.003573 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004569 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005309 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011314 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010838 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004564 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.003964 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011314 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009939 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010838 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005810 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.003609 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004564 |
| 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.004384 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.006194 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.005383 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006709 |
| 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | 0.004146 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013077 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012875 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.003719 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.005723 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004083 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.003576 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.003919 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.006194 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.005383 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006709 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009939 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.007315 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.004493 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007602 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005810 |
| 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | -0.004146 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.003609 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | 0.004384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.003553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9839 %
Double Excitation Contribution (+/-): 0.2534 % / 0.7627 %
||T1||/||T2|| : 9.8697
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 | 80 | | 0.574760 |
| 2 3 | 2 1 | 81 | | 0.359368 |
| 3 2 | 1 1 | 49 | | -0.574760 |
| 3 2 | 2 1 | 50 | | -0.359368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004906 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | -0.005188 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.006316 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.005512 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.005188 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | 0.005512 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 5281 | 0.004241 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | -0.005185 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.012199 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010479 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.005347 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010479 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.007814 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005347 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.004187 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.004187 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004187 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004187 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | -0.004875 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | 0.004875 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.004378 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.004248 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006206 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.009042 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005214 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004923 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.005391 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005067 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.004536 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.006116 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004722 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006175 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004378 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004248 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.006206 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.009042 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005214 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.004923 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005391 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005067 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.004536 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.006116 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004722 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.006175 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.007512 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007702 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.005795 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.006980 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.004066 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.005063 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.005859 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.016780 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.004043 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.014698 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004274 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006255 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.007412 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.004635 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007433 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007512 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007702 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005795 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006980 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.004066 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005063 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005859 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013082 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011733 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005056 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.013082 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011613 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.011733 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.006901 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.005056 |
| 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | 0.004902 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006408 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.006428 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007056 |
| 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.004598 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.016780 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.004043 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014698 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004274 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006255 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.006408 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.006428 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007056 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.011613 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.007412 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.004635 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007433 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006901 |
| 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | -0.004598 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | 0.004902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.004032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2650 %
Double Excitation Contribution (+/-): 0.1485 % / 0.5864 %
||T1||/||T2|| : 11.6216
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 | 33 | | 0.978893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.021865 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.027613 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.020249 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.020851 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.020851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017146
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.8047354012263099
Iter. 1: Coupled cluster CCSD energy : -112.8047520735958074
Iter. 2: Coupled cluster CCSD energy : -112.8100839750173776
Iter. 3: Coupled cluster CCSD energy : -112.8101744297808864
Iter. 4: Coupled cluster CCSD energy : -112.8101476459010684
Iter. 5: Coupled cluster CCSD energy : -112.8101572932039431
Iter. 6: Coupled cluster CCSD energy : -112.8101553467471376
Iter. 7: Coupled cluster CCSD energy : -112.8101552948383244
Iter. 8: Coupled cluster CCSD energy : -112.8101552365946390
Iter. 9: Coupled cluster CCSD energy : -112.8101552096871814
Iter. 10: Coupled cluster CCSD energy : -112.8101552023802583
CCSD energy converged to within 0.10D-07 is -112.810155202380
Final 2-norm of the CC vector function: 3.44211476D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4560181234
Total RSTAR energy: -112.8047354012
Total CCSD energy: -112.8101552024
+--------------------------------------------+
! 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: 59270
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 0.4532255330 12.3328941134
2 0.4944934850 13.4558522109
3 0.6383868147 17.3713888889
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.356929669335372
@@ 1 2 -112.315661717334152
@@ 1 3 -112.171768387696773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0583 %
Double Excitation Contribution : 4.9417 %
||T1||/||T2|| : 4.3859
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 | 111 | | 0.962630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063627 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.081452 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.062819 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.075998 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.075998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194996
Printed all double excitations greater than 0.044460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9484 %
Double Excitation Contribution : 4.0516 %
||T1||/||T2|| : 4.8664
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 | 112 | | 0.963137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.056173 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.100554 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.072945 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.047215 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.047215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7401 %
Double Excitation Contribution : 5.2599 %
||T1||/||T2|| : 4.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.942041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055766 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.089202 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.068296 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.076787 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.076787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194669
Printed all double excitations greater than 0.045869
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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 0.4232517065 11.5172648019
2 0.4600361422 12.5182202162
3 0.5726428769 15.5824053377
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.386903495922866
@@ 1 2 -112.350119060167444
@@ 1 3 -112.237512325507865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0178 %
Double Excitation Contribution (+/-): 0.1834 % / 0.7988 %
||T1||/||T2|| : 10.0405
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 | 111 | | 0.833248 |
| 1 1 | 2 3 | 112 | | 0.509433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.020410 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.024476 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.030723 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.030723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9151 %
Double Excitation Contribution (+/-): 0.1564 % / 0.9285 %
||T1||/||T2|| : 9.5487
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 | 111 | | -0.501346 |
| 1 1 | 2 3 | 112 | | 0.824518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.045321 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.028554 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022089 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.022129 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022089 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.022129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1273 %
Double Excitation Contribution (+/-): 0.2936 % / 0.5791 %
||T1||/||T2|| : 10.6580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.518430 |
| 2 2 | 2 1 | 167 | | -0.391077 |
| 2 2 | 3 1 | 168 | | 0.212591 |
| 3 3 | 1 1 | 197 | | -0.518430 |
| 3 3 | 2 1 | 198 | | -0.391077 |
| 3 3 | 3 1 | 199 | | 0.212591 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | -0.007559 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (+) 13917 | -0.003863 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.003968 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.004743 |
| 2 1 2 1 | 1 8 1 2 | 166 63 | (-) 13758 | 0.004239 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.007569 |
| 2 1 2 1 | 3 1 1 3 | 168 111 | (-) 14139 | -0.004792 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.003753 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.005438 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | -0.007807 |
| 2 1 2 1 | 5 2 1 3 | 170 112 | (+) 14477 | 0.003989 |
| 2 1 2 1 | 5 2 1 3 | 170 112 | (-) 14477 | -0.003874 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.005556 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.004054 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (+) 13974 | -0.004717 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.005287 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005658 |
| 2 1 2 1 | 2 5 1 3 | 167 115 | (+) 13976 | -0.004704 |
| 2 1 2 1 | 2 5 1 3 | 167 115 | (-) 13976 | 0.004840 |
| 2 1 2 1 | 1 7 1 3 | 166 117 | (-) 13812 | -0.005587 |
| 2 1 2 1 | 5 7 1 3 | 170 117 | (-) 14482 | -0.005057 |
| 2 1 2 1 | 1 8 1 3 | 166 118 | (+) 13813 | 0.004818 |
| 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | -0.005618 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | -0.007559 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (+) 19559 | -0.003863 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.003968 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.004743 |
| 3 1 3 1 | 1 8 1 2 | 197 63 | (-) 19369 | 0.004239 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.007569 |
| 3 1 3 1 | 3 1 1 3 | 199 111 | (-) 19812 | -0.004792 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.003753 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.005438 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | -0.007807 |
| 3 1 3 1 | 5 2 1 3 | 201 112 | (+) 20212 | 0.003989 |
| 3 1 3 1 | 5 2 1 3 | 201 112 | (-) 20212 | -0.003874 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.005556 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.004054 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (+) 19616 | -0.004717 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.005287 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005658 |
| 3 1 3 1 | 2 5 1 3 | 198 115 | (+) 19618 | -0.004704 |
| 3 1 3 1 | 2 5 1 3 | 198 115 | (-) 19618 | 0.004840 |
| 3 1 3 1 | 1 7 1 3 | 197 117 | (-) 19423 | -0.005587 |
| 3 1 3 1 | 5 7 1 3 | 201 117 | (-) 20217 | -0.005057 |
| 3 1 3 1 | 1 8 1 3 | 197 118 | (+) 19424 | 0.004818 |
| 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | -0.005618 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | (-) 14027 | 0.004084 |
| 2 2 2 2 | 3 1 1 1 | 168 166 | (-) 14194 | 0.010130 |
| 2 2 2 2 | 4 1 1 1 | 169 166 | (-) 14362 | -0.005069 |
| 2 2 2 2 | 6 1 1 1 | 171 166 | (-) 14701 | -0.004835 |
| 2 2 2 2 | 8 1 1 1 | 173 166 | (-) 15044 | 0.004072 |
| 2 2 2 2 | 3 2 1 1 | 168 167 | (-) 14195 | 0.006024 |
| 2 2 2 2 | 4 2 1 1 | 169 167 | (-) 14363 | -0.004475 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.018255 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | -0.009070 |
| 3 2 3 2 | 3 1 1 1 | 199 166 | (+) 19867 | 0.010283 |
| 3 2 3 2 | 3 1 1 1 | 199 166 | (-) 19867 | 0.007711 |
| 3 2 3 2 | 4 1 1 1 | 200 166 | (-) 20066 | -0.004080 |
| 3 2 3 2 | 6 1 1 1 | 202 166 | (+) 20467 | -0.004109 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | -0.009070 |
| 3 2 3 2 | 2 2 1 1 | 198 167 | (+) 19670 | -0.009875 |
| 3 2 3 2 | 3 2 1 1 | 199 167 | (+) 19868 | 0.008697 |
| 3 2 3 2 | 3 2 1 1 | 199 167 | (-) 19868 | 0.004044 |
| 3 2 3 2 | 6 2 1 1 | 202 167 | (+) 20468 | -0.004410 |
| 3 2 3 2 | 1 3 1 1 | 197 168 | (+) 19474 | 0.010283 |
| 3 2 3 2 | 1 3 1 1 | 197 168 | (-) 19474 | -0.007711 |
| 3 2 3 2 | 2 3 1 1 | 198 168 | (+) 19671 | 0.008697 |
| 3 2 3 2 | 2 3 1 1 | 198 168 | (-) 19671 | -0.004044 |
| 3 2 3 2 | 1 4 1 1 | 197 169 | (-) 19475 | 0.004080 |
| 3 2 3 2 | 5 5 1 1 | 201 170 | (+) 20270 | -0.003761 |
| 3 2 3 2 | 1 6 1 1 | 197 171 | (+) 19477 | -0.004109 |
| 3 2 3 2 | 2 6 1 1 | 198 171 | (+) 19674 | -0.004410 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | (-) 19700 | 0.004084 |
| 3 3 3 3 | 3 1 1 1 | 199 197 | (-) 19898 | 0.010130 |
| 3 3 3 3 | 4 1 1 1 | 200 197 | (-) 20097 | -0.005069 |
| 3 3 3 3 | 6 1 1 1 | 202 197 | (-) 20498 | -0.004835 |
| 3 3 3 3 | 8 1 1 1 | 204 197 | (-) 20903 | 0.004072 |
| 3 3 3 3 | 3 2 1 1 | 199 198 | (-) 19899 | 0.006024 |
| 3 3 3 3 | 4 2 1 1 | 200 198 | (-) 20098 | -0.004475 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006250 |
| 1 2 2 1 | 9 1 1 1 | 102 1 | (-) 31030 | -0.004862 |
| 1 2 2 1 | 9 2 1 1 | 102 2 | (-) 31031 | -0.003974 |
| 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | 0.008360 |
| 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | -0.003783 |
| 1 2 2 1 | 11 1 1 3 | 104 63 | (-) 31297 | 0.004760 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006478 |
| 1 2 2 1 | 4 2 1 3 | 97 64 | (-) 30598 | 0.007843 |
| 1 2 2 1 | 11 2 1 3 | 104 64 | (-) 31298 | 0.005462 |
| 1 2 2 1 | 4 3 1 3 | 97 65 | (-) 30599 | -0.005409 |
| 4 2 3 1 | 2 1 1 1 | 150 1 | (-) 37054 | -0.004862 |
| 4 2 3 1 | 2 2 1 1 | 150 2 | (-) 37055 | -0.003974 |
| 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | -0.008360 |
| 4 2 3 1 | 3 1 1 3 | 151 63 | (-) 37266 | -0.004760 |
| 4 2 3 1 | 1 2 1 3 | 149 64 | (-) 36968 | -0.007843 |
| 4 2 3 1 | 3 2 1 3 | 151 64 | (-) 37267 | -0.005462 |
| 4 2 3 1 | 1 3 1 3 | 149 65 | (-) 36969 | 0.005409 |
| 4 1 3 2 | 1 4 1 1 | 149 97 | (+) 37001 | 0.004840 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006250 |
| 4 3 2 1 | 2 1 1 1 | 95 1 | (-) 43874 | -0.004862 |
| 4 3 2 1 | 2 2 1 1 | 95 2 | (-) 43875 | -0.003974 |
| 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | -0.008360 |
| 4 3 2 1 | 3 1 1 3 | 96 63 | (-) 44031 | -0.004760 |
| 4 3 2 1 | 1 2 1 3 | 94 64 | (-) 43843 | -0.007843 |
| 4 3 2 1 | 3 2 1 3 | 96 64 | (-) 44032 | -0.005462 |
| 4 3 2 1 | 1 3 1 3 | 94 65 | (-) 43844 | 0.005409 |
| 1 3 3 1 | 9 1 1 1 | 118 1 | (-) 46312 | 0.004862 |
| 1 3 3 1 | 9 2 1 1 | 118 2 | (-) 46313 | 0.003974 |
| 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | -0.008360 |
| 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | -0.003783 |
| 1 3 3 1 | 11 1 1 3 | 120 63 | (-) 46611 | -0.004760 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006478 |
| 1 3 3 1 | 4 2 1 3 | 113 64 | (-) 45800 | -0.007843 |
| 1 3 3 1 | 11 2 1 3 | 120 64 | (-) 46612 | -0.005462 |
| 1 3 3 1 | 4 3 1 3 | 113 65 | (-) 45801 | 0.005409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.003737
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.4095574423 11.1446249181
2 0.5288601841 14.3910176620
3 0.6397817963 17.4093482684
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.400597760095806
@@ 2 2 -112.281295018314921
@@ 2 3 -112.170373406127226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8807 %
Double Excitation Contribution : 5.1193 %
||T1||/||T2|| : 4.3051
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 | 63 | | 0.919956 |
| 2 1 | 2 3 | 64 | | 0.266655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064187 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.086922 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.064951 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053626 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.059292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194813
Printed all double excitations greater than 0.045252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0185 %
Double Excitation Contribution : 3.9815 %
||T1||/||T2|| : 4.9108
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 | 63 | | -0.283099 |
| 2 1 | 2 3 | 64 | | 0.912110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.042016 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065427 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.040756 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.072748 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.050822 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195978
Printed all double excitations greater than 0.039907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5034 %
Double Excitation Contribution : 5.4966 %
||T1||/||T2|| : 4.1465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.833762 |
| 2 1 | 2 2 | 33 | | 0.414320 |
| 2 1 | 3 2 | 34 | | -0.213801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.051091 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.046917 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.067048 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.048522 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.051934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194426
Printed all double excitations greater than 0.046890
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.3322168928 9.0400815100
2 0.4960105067 13.4971324701
3 0.6004248398 16.3383910041
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.477938309617585
@@ 2 2 -112.314144695675921
@@ 2 3 -112.209730362613769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2082 %
Double Excitation Contribution (+/-): 0.1205 % / 0.6713 %
||T1||/||T2|| : 11.1935
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 | 63 | | 0.794269 |
| 2 1 | 2 3 | 64 | | 0.543195 |
| 2 1 | 3 3 | 65 | | -0.240127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019327 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026304 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.020578 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7964 %
Double Excitation Contribution (+/-): 0.1809 % / 1.0227 %
||T1||/||T2|| : 9.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.572916 |
| 2 1 | 2 3 | 64 | | 0.786151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025615 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.022734 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.031209 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.027310 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5316 %
Double Excitation Contribution (+/-): 0.3313 % / 1.1371 %
||T1||/||T2|| : 8.1916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.775394 |
| 2 1 | 2 2 | 33 | | -0.539984 |
| 2 1 | 3 2 | 34 | | 0.248459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.005809 |
| 2 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | 0.005217 |
| 2 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.007063 |
| 2 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | 0.005331 |
| 2 1 1 1 | 2 44 1 1 | 2 44 | (+) 7054 | -0.005092 |
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.018732 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.008742 |
| 2 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | 0.010203 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.015201 |
| 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.006459 |
| 2 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | 0.009708 |
| 2 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.012180 |
| 2 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.006577 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.017072 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.023774 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | -0.011617 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.019059 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.016324 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.021705 |
| 2 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.007839 |
| 2 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.012797 |
| 2 1 1 1 | 25 45 1 1 | 25 45 | (+) 7241 | 0.005223 |
| 2 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | -0.007677 |
| 2 1 1 1 | 26 45 1 1 | 26 45 | (-) 7242 | -0.005293 |
| 2 1 1 1 | 1 46 1 1 | 1 46 | (-) 7381 | 0.005711 |
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.009546 |
| 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.015493 |
| 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | -0.013977 |
| 2 1 1 1 | 22 46 2 1 | 53 46 | (+) 7433 | -0.005409 |
| 2 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.008618 |
| 2 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.006768 |
| 2 1 1 1 | 26 46 2 1 | 57 46 | (-) 7437 | -0.005740 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | -0.010171 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.015332 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | -0.010972 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.017227 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | 0.010057 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | -0.014632 |
| 2 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | -0.005363 |
| 2 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | 0.008988 |
| 2 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.006129 |
| 2 1 1 1 | 26 46 3 1 | 88 46 | (-) 7468 | -0.005615 |
| 2 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.006997 |
| 2 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | -0.007493 |
| 2 1 1 1 | 12 49 1 1 | 12 49 | (-) 7884 | -0.004963 |
| 2 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.007474 |
| 2 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.006870 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.006762 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.005179 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.007111 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.010106 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.009408 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.005624 |
| 2 1 1 1 | 4 32 2 2 | 35 87 | (+) 14139 | -0.005166 |
| 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.009138 |
| 2 1 1 1 | 28 33 3 2 | 90 88 | (+) 14358 | 0.004884 |
| 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.004861 |
| 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.009350 |
| 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.007503 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.006353 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.006399 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.005319 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.006740 |
| 1 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.005506 |
| 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.007376 |
| 1 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.011778 |
| 1 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.006733 |
| 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | 0.009054 |
| 1 1 2 1 | 20 45 1 1 | 113 45 | (-) 7329 | 0.006118 |
| 1 1 2 1 | 23 45 1 1 | 116 45 | (-) 7332 | 0.007486 |
| 1 1 2 1 | 21 47 1 1 | 114 47 | (-) 7658 | -0.007028 |
| 1 1 2 1 | 51 47 1 1 | 144 47 | (-) 7688 | -0.004972 |
| 1 1 2 1 | 52 47 1 1 | 145 47 | (+) 7689 | 0.006317 |
| 1 1 2 1 | 52 47 1 1 | 145 47 | (-) 7689 | -0.008998 |
| 1 1 2 1 | 46 51 1 1 | 139 51 | (-) 8339 | 0.005959 |
| 1 1 2 1 | 7 54 1 1 | 100 54 | (-) 8792 | 0.005018 |
| 1 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | -0.006083 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | -0.006475 |
| 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | -0.006121 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.018377 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | 0.016202 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | 0.013712 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.020018 |
| 4 1 3 1 | 6 44 1 1 | 154 44 | (+) 7206 | -0.008951 |
| 4 1 3 1 | 6 44 1 1 | 154 44 | (-) 7206 | 0.012063 |
| 4 1 3 1 | 10 44 1 1 | 158 44 | (+) 7210 | 0.007261 |
| 4 1 3 1 | 10 44 1 1 | 158 44 | (-) 7210 | -0.007118 |
| 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.010941 |
| 4 1 3 1 | 12 45 1 1 | 160 45 | (-) 7376 | 0.009281 |
| 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.005638 |
| 4 1 3 1 | 4 34 1 2 | 152 89 | (+) 14584 | -0.006742 |
| 4 1 3 1 | 5 34 1 2 | 153 89 | (+) 14585 | -0.005329 |
| 4 1 3 1 | 7 34 1 2 | 155 89 | (-) 14587 | 0.006306 |
| 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.010106 |
| 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.009350 |
| 4 3 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | -0.006083 |
| 3 3 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.006306 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.005319 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.006065 |
| 4 1 1 3 | 9 10 1 1 | 9 119 | (-) 50217 | 0.006702 |
| 4 1 1 3 | 10 10 1 1 | 10 119 | (-) 50218 | -0.005893 |
| 4 1 1 3 | 11 10 1 1 | 11 119 | (-) 50219 | 0.005630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.004847
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.4095574423 11.1446249181
2 0.5288601841 14.3910176620
3 0.6397817963 17.4093482684
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.400597760095749
@@ 3 2 -112.281295018314808
@@ 3 3 -112.170373406127197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8807 %
Double Excitation Contribution : 5.1193 %
||T1||/||T2|| : 4.3051
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 | 63 | | 0.919956 |
| 3 1 | 2 3 | 64 | | 0.266655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064187 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.086922 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.064951 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.059292 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.053626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194813
Printed all double excitations greater than 0.045252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0185 %
Double Excitation Contribution : 3.9815 %
||T1||/||T2|| : 4.9108
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 | 63 | | -0.283099 |
| 3 1 | 2 3 | 64 | | 0.912110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.042016 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065427 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.040756 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.050822 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.072748 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195978
Printed all double excitations greater than 0.039907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5034 %
Double Excitation Contribution : 5.4966 %
||T1||/||T2|| : 4.1465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.833762 |
| 3 1 | 2 2 | 33 | | 0.414320 |
| 3 1 | 3 2 | 34 | | -0.213801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.067048 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.048522 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.051934 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.051091 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.046917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194426
Printed all double excitations greater than 0.046890
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.3322168928 9.0400815100
2 0.4960105067 13.4971324701
3 0.6004248398 16.3383910041
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.477938309617571
@@ 3 2 -112.314144695675779
@@ 3 3 -112.209730362613755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2082 %
Double Excitation Contribution (+/-): 0.1205 % / 0.6713 %
||T1||/||T2|| : 11.1935
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 | 63 | | 0.794269 |
| 3 1 | 2 3 | 64 | | 0.543195 |
| 3 1 | 3 3 | 65 | | -0.240127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019327 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026304 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.020578 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7964 %
Double Excitation Contribution (+/-): 0.1809 % / 1.0227 %
||T1||/||T2|| : 9.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.572916 |
| 3 1 | 2 3 | 64 | | 0.786151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025615 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.022734 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.031209 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.027310 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5316 %
Double Excitation Contribution (+/-): 0.3313 % / 1.1371 %
||T1||/||T2|| : 8.1916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.775394 |
| 3 1 | 2 2 | 33 | | -0.539984 |
| 3 1 | 3 2 | 34 | | 0.248459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.007063 |
| 3 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | 0.005331 |
| 3 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.005809 |
| 3 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | 0.005217 |
| 3 1 1 1 | 2 44 1 1 | 2 44 | (+) 7054 | -0.005092 |
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.018732 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.008742 |
| 3 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | 0.010203 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.015201 |
| 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.006459 |
| 3 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | 0.009708 |
| 3 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.012180 |
| 3 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.006577 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.018377 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.016202 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.013712 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.020018 |
| 3 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.008951 |
| 3 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.012063 |
| 3 1 1 1 | 25 45 1 1 | 25 45 | (+) 7241 | 0.007261 |
| 3 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | -0.007118 |
| 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 7381 | 0.005711 |
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.015332 |
| 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.017227 |
| 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | -0.014632 |
| 3 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.008988 |
| 3 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.006129 |
| 3 1 1 1 | 26 46 2 1 | 57 46 | (-) 7437 | -0.005615 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.009546 |
| 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.015493 |
| 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | -0.013977 |
| 3 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | -0.005409 |
| 3 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | 0.008618 |
| 3 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.006768 |
| 3 1 1 1 | 26 46 3 1 | 88 46 | (-) 7468 | -0.005740 |
| 3 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.006997 |
| 3 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | -0.007493 |
| 3 1 1 1 | 12 49 2 1 | 43 49 | (-) 7915 | -0.004963 |
| 3 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.007474 |
| 3 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.006870 |
| 3 1 1 1 | 6 52 1 1 | 6 52 | (-) 8370 | 0.005959 |
| 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.006762 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.005179 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.007111 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.010106 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.009408 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.005624 |
| 3 1 1 1 | 4 32 2 2 | 35 87 | (+) 14139 | -0.005166 |
| 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.009138 |
| 3 1 1 1 | 28 33 3 2 | 90 88 | (+) 14358 | 0.004884 |
| 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.004861 |
| 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.009350 |
| 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.007503 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.006353 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.006399 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.005319 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.006740 |
| 4 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.005506 |
| 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.007376 |
| 4 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.011778 |
| 4 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.006733 |
| 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | 0.009054 |
| 4 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | 0.006083 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | -0.006475 |
| 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | -0.006121 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.023774 |
| 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | 0.019059 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.021705 |
| 1 1 3 1 | 45 44 1 1 | 154 44 | (-) 7206 | 0.012797 |
| 1 1 3 1 | 49 44 1 1 | 158 44 | (-) 7210 | -0.007677 |
| 1 1 3 1 | 50 44 1 1 | 159 44 | (-) 7211 | -0.005293 |
| 1 1 3 1 | 4 45 1 1 | 113 45 | (-) 7329 | 0.006118 |
| 1 1 3 1 | 7 45 1 1 | 116 45 | (-) 7332 | 0.007486 |
| 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.010941 |
| 1 1 3 1 | 51 45 1 1 | 160 45 | (-) 7376 | 0.009281 |
| 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.005638 |
| 1 1 3 1 | 4 47 1 1 | 113 47 | (-) 7657 | -0.004972 |
| 1 1 3 1 | 5 47 1 1 | 114 47 | (-) 7658 | -0.008998 |
| 1 1 3 1 | 36 47 1 1 | 145 47 | (-) 7689 | -0.007028 |
| 1 1 3 1 | 22 54 1 1 | 131 54 | (-) 8823 | 0.005018 |
| 1 1 3 1 | 43 34 1 2 | 152 89 | (+) 14584 | -0.006742 |
| 1 1 3 1 | 44 34 1 2 | 153 89 | (+) 14585 | -0.005329 |
| 1 1 3 1 | 46 34 1 2 | 155 89 | (-) 14587 | -0.006306 |
| 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.010106 |
| 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.009350 |
| 4 2 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | -0.006083 |
| 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | 0.010171 |
| 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | 0.010972 |
| 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | -0.010057 |
| 4 2 1 1 | 9 12 3 3 | 41 74 | (+) 45299 | 0.005363 |
| 3 2 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.006306 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.005319 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.017072 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.006065 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | 0.011617 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (-) 45133 | 0.006702 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | -0.016324 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (-) 45134 | -0.005893 |
| 2 2 3 1 | 18 10 1 3 | 97 72 | (+) 45135 | 0.007839 |
| 2 2 3 1 | 18 10 1 3 | 97 72 | (-) 45135 | 0.005630 |
| 2 2 3 1 | 22 10 1 3 | 101 72 | (+) 45139 | -0.005223 |
| 2 2 3 1 | 14 13 1 3 | 93 75 | (+) 45461 | -0.006317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.004847
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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 0.6327357516 17.2176156399
2 0.6347928757 17.2735928344
3 0.7289917881 19.8368756311
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.177419450790339
@@ 4 2 -112.175362326682730
@@ 4 3 -112.081163414310637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3915 %
Double Excitation Contribution : 3.6085 %
||T1||/||T2|| : 5.1684
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 | 80 | | -0.559498 |
| 2 3 | 2 1 | 81 | | -0.363881 |
| 3 2 | 1 1 | 49 | | 0.559498 |
| 3 2 | 2 1 | 50 | | 0.363881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.007723 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.007723 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.019634 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.012448 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.019634 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.012448 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010519 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.018017 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.009545 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.016086 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010348 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.010485 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010519 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.018017 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.009545 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.016086 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010348 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.010485 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.018017 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.016086 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.010485 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010519 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.009545 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010348 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.018017 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.016086 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.010485 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010519 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.009545 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010348 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.007680 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.019486 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.011297 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.012194 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.011778 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.013857 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.013681 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.010574 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.009901 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.008947 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009402 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009410 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.007680 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.019486 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.011297 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.012194 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.011778 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.013857 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.013681 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.012194 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.009901 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013094 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.011666 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.010001 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.028245 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.009740 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.028208 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008112 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012895 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.017843 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.014516 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019280 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008700 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013094 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.011666 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.010001 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.028245 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.012017 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.023797 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.008224 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009274 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.012194 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.009901 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.028245 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.012017 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.023797 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.008224 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009274 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.015566 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.014516 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.014488 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.009952 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.028245 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.009740 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.028208 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008112 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012895 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.010574 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.009901 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.008947 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009402 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009410 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.015566 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.014516 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.014488 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.009952 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.017843 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.014516 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019280 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.007598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0315 %
Double Excitation Contribution : 5.9685 %
||T1||/||T2|| : 3.9692
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 | 80 | | 0.559332 |
| 2 3 | 2 1 | 81 | | 0.354689 |
| 3 2 | 1 1 | 49 | | 0.559332 |
| 3 2 | 2 1 | 50 | | 0.354689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.070276 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.068817 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.068817 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.053543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.193940
Printed all double excitations greater than 0.048861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0131 %
Double Excitation Contribution : 6.9869 %
||T1||/||T2|| : 3.6486
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 | 33 | | 0.948365 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.089982 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.072504 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.072504 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.071435 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.070529 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.080366 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.066262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192887
Printed all double excitations greater than 0.052866
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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 0.6035280502 16.4228336543
2 0.6265795729 17.0500974952
3 0.7181090276 19.5407406546
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.206627152222055
@@ 4 2 -112.183575629520277
@@ 4 3 -112.092046174783945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0664 %
Double Excitation Contribution (+/-): 0.1850 % / 0.7486 %
||T1||/||T2|| : 10.3011
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 | 80 | | 0.538406 |
| 2 3 | 2 1 | 81 | | 0.381872 |
| 3 2 | 1 1 | 49 | | 0.538406 |
| 3 2 | 2 1 | 50 | | 0.381872 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.007160 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.004740 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.007160 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.004740 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004212 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005147 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.004488 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005052 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005057 |
| 1 2 3 1 | 41 2 1 1 | 150 2 | (-) 314 | -0.003914 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.007123 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004478 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.003966 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.006335 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.004948 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.003975 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.007123 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.003966 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.006335 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.003975 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005057 |
| 3 1 1 2 | 2 2 1 1 | 2 95 | (-) 15418 | 0.003914 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004478 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.004948 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.004488 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005147 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005052 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004212 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004760 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.006136 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.008550 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005662 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005370 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.005868 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006073 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005723 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.004452 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.006147 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.004936 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.006392 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004172 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.005654 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.004934 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004802 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004756 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.003995 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.004989 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004877 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.006136 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.008550 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005662 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005370 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.005868 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006073 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005723 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.004452 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.006147 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004936 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.006392 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.004923 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005481 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006164 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.005418 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.004665 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013251 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.004451 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.013904 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004437 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006099 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008718 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005679 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009258 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005481 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006164 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.005418 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.004665 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.009794 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010048 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004271 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.004923 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.009794 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.007528 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010048 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.004541 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004271 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.006631 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.006834 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007481 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013251 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.004451 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.013904 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004437 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006099 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004172 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.005654 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.004934 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004802 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004756 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.003995 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.004989 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.004877 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.006631 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.006834 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007481 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.007528 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.008718 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.005679 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009258 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.004541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.003865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2825 %
Double Excitation Contribution (+/-): 0.2160 % / 1.5014 %
||T1||/||T2|| : 7.5647
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 | 80 | | 0.562231 |
| 2 3 | 2 1 | 81 | | 0.370307 |
| 3 2 | 1 1 | 49 | | -0.562231 |
| 3 2 | 2 1 | 50 | | -0.370307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.035598 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034979 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034979 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.028089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.198275
Printed all double excitations greater than 0.026211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8003 %
Double Excitation Contribution (+/-): 0.1461 % / 1.0537 %
||T1||/||T2|| : 9.0749
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 | 33 | | 0.979467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028361 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038115 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028568 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.026014 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.026014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021906
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.8101552023802583
Iter. 1: Coupled cluster CC3 energy : -112.8223050352167149
Iter. 2: Coupled cluster CC3 energy : -112.8222055436350217
Iter. 3: Coupled cluster CC3 energy : -112.8224760447543815
Iter. 4: Coupled cluster CC3 energy : -112.8225142926361997
Iter. 5: Coupled cluster CC3 energy : -112.8225069705811165
Iter. 6: Coupled cluster CC3 energy : -112.8225079818677585
Iter. 7: Coupled cluster CC3 energy : -112.8225079393066181
Iter. 8: Coupled cluster CC3 energy : -112.8225079215507378
Iter. 9: Coupled cluster CC3 energy : -112.8225079109687954
Iter. 10: Coupled cluster CC3 energy : -112.8225079102709287
CC3 energy converged to within 0.10D-07 is -112.822507910271
Final 2-norm of the CC vector function: 1.13331432D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4560181234
Total RSTAR energy: -112.8101552024
Total CC3 energy: -112.8225079103
+--------------------------------------------+
! 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: 59270
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= 0.638387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4490980952 12.2205808160
2 0.4913052889 13.3690969793
3 0.6345183524 17.2661226753
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.373409815085722
@@ 1 2 -112.331202621419351
@@ 1 3 -112.187989557876563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8605 %
Double Excitation Contribution : 6.1395 %
||T1||/||T2|| : 3.9100
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 | 111 | | 0.956681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075498 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089782 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.065307 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.087398 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.087398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2587 %
Double Excitation Contribution : 4.7413 %
||T1||/||T2|| : 4.4823
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 | 112 | | 0.960546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061275 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107913 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.074575 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.054653 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.054653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5127 %
Double Excitation Contribution : 6.4873 %
||T1||/||T2|| : 3.7967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.937994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.066045 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.099716 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.071488 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.087609 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.087609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193404
Printed all double excitations greater than 0.050940
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= 0.634518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449103 12.220704
2 0.491308 13.369167
3 0.634525 17.266313
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.187982545904831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8606 %
Double Excitation Contribution : 6.1394 %
||T1||/||T2|| : 3.9100
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 | 111 | | 0.956681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075498 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089783 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.065308 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.087397 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.087397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2587 %
Double Excitation Contribution : 4.7413 %
||T1||/||T2|| : 4.4823
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 | 112 | | 0.960546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061276 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107913 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.074575 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.054653 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.054653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5143 %
Double Excitation Contribution : 6.4857 %
||T1||/||T2|| : 3.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.937999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.066028 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.099700 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.071485 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.087597 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.087597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193406
Printed all double excitations greater than 0.050934
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= 0.491308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449385 12.228386
2 0.491493 13.374195
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= 0.491493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449385 12.228381
2 0.491493 13.374191
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.331015403323548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9262 %
Double Excitation Contribution : 6.0738 %
||T1||/||T2|| : 3.9325
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 | 111 | | 0.957028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074680 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089225 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.065185 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.086831 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.086831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2957 %
Double Excitation Contribution : 4.7043 %
||T1||/||T2|| : 4.5008
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 | 112 | | 0.960707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060943 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107451 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.074496 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.054265 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.054265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195239
Printed all double excitations greater than 0.043379
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449463 12.230511
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.373044891331688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9436 %
Double Excitation Contribution : 6.0564 %
||T1||/||T2|| : 3.9385
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 | 111 | | 0.957113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074466 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089072 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.065154 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.086679 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.086679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193849
Printed all double excitations greater than 0.049220
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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= 0.572643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4201481052 11.4328115159
2 0.4575981501 12.4518790751
3 0.5725128225 15.5788663785
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.402359805061550
@@ 1 2 -112.364909760207510
@@ 1 3 -112.249995087758720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7896 %
Double Excitation Contribution (+/-): 0.2292 % / 0.9812 %
||T1||/||T2|| : 9.0343
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 | 111 | | 0.839725 |
| 1 1 | 2 3 | 112 | | 0.496702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023556 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025877 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035406 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6919 %
Double Excitation Contribution (+/-): 0.1909 % / 1.1172 %
||T1||/||T2|| : 8.6861
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 | 111 | | -0.474470 |
| 1 1 | 2 3 | 112 | | 0.840136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.050801 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030023 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024367 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.025594 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024367 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.025594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.3695 % / 0.6810 %
||T1||/||T2|| : 9.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.521192 |
| 2 2 | 2 1 | 167 | | -0.388421 |
| 2 2 | 3 1 | 168 | | 0.212440 |
| 3 3 | 1 1 | 197 | | -0.521192 |
| 3 3 | 2 1 | 198 | | -0.388421 |
| 3 3 | 3 1 | 199 | | 0.212440 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.022188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020499
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= 0.572513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420148 11.432813
2 0.457598 12.451879
3 0.572513 15.578864
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.249995185441236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7896 %
Double Excitation Contribution (+/-): 0.2292 % / 0.9812 %
||T1||/||T2|| : 9.0343
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 | 111 | | 0.839725 |
| 1 1 | 2 3 | 112 | | 0.496702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023556 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025877 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035406 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6919 %
Double Excitation Contribution (+/-): 0.1909 % / 1.1172 %
||T1||/||T2|| : 8.6861
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 | 111 | | -0.474470 |
| 1 1 | 2 3 | 112 | | 0.840136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.050801 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030023 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024367 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.025594 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024367 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.025594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.3695 % / 0.6810 %
||T1||/||T2|| : 9.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.521192 |
| 2 2 | 2 1 | 167 | | -0.388421 |
| 2 2 | 3 1 | 168 | | 0.212440 |
| 3 3 | 1 1 | 197 | | -0.521192 |
| 3 3 | 2 1 | 198 | | -0.388421 |
| 3 3 | 3 1 | 199 | | 0.212440 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.022188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020499
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= 0.457598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420324 11.437592
2 0.457728 12.455404
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= 0.457728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420324 11.437591
2 0.457728 12.455404
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.364780207921584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7981 %
Double Excitation Contribution (+/-): 0.2275 % / 0.9743 %
||T1||/||T2|| : 9.0666
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 | 111 | | 0.839379 |
| 1 1 | 2 3 | 112 | | 0.497374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023377 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025813 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035232 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7003 %
Double Excitation Contribution (+/-): 0.1896 % / 1.1100 %
||T1||/||T2|| : 8.7145
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 | 111 | | -0.475777 |
| 1 1 | 2 3 | 112 | | 0.839432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.050521 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.029966 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024302 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.025464 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024302 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.025464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022801
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420376 11.439009
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.402132057932889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8001 %
Double Excitation Contribution (+/-): 0.2271 % / 0.9727 %
||T1||/||T2|| : 9.0743
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 | 111 | | 0.839397 |
| 1 1 | 2 3 | 112 | | 0.497360 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023344 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025801 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035194 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021908
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.639782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4065520629 11.0628443844
2 0.5260079647 14.3134048247
3 0.6376014478 17.3500179702
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.415955847389654
@@ 2 2 -112.296499945579029
@@ 2 3 -112.184906462424664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8384 %
Double Excitation Contribution : 6.1616 %
||T1||/||T2|| : 3.9025
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 | 63 | | 0.917133 |
| 2 1 | 2 3 | 64 | | 0.258803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074737 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.095298 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067264 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.062187 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.068144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193740
Printed all double excitations greater than 0.049645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1304 %
Double Excitation Contribution : 4.8696 %
||T1||/||T2|| : 4.4199
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 | 63 | | -0.276013 |
| 2 1 | 2 3 | 64 | | 0.910124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.050337 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074098 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.083085 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.058515 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5867 %
Double Excitation Contribution : 7.4133 %
||T1||/||T2|| : 3.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.823154 |
| 2 1 | 2 2 | 33 | | 0.413455 |
| 2 1 | 3 2 | 34 | | -0.214355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.064899 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.055122 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.082720 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.060308 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.060416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054455
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= 0.637601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406555 11.062931
2 0.526011 14.313490
3 0.637600 17.349967
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.184908352575661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8384 %
Double Excitation Contribution : 6.1616 %
||T1||/||T2|| : 3.9025
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 | 63 | | 0.917132 |
| 2 1 | 2 3 | 64 | | 0.258805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074736 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.095297 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067264 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.062186 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.068144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193740
Printed all double excitations greater than 0.049645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1304 %
Double Excitation Contribution : 4.8696 %
||T1||/||T2|| : 4.4199
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 | 63 | | -0.276010 |
| 2 1 | 2 3 | 64 | | 0.910125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.050337 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074098 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.083085 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.058515 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5867 %
Double Excitation Contribution : 7.4133 %
||T1||/||T2|| : 3.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.823154 |
| 2 1 | 2 2 | 33 | | 0.413454 |
| 2 1 | 3 2 | 34 | | -0.214355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.064898 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.055122 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.082720 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.060307 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.060416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054455
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= 0.526011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406744 11.068074
2 0.526203 14.318704
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= 0.526203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406744 11.068067
2 0.526202 14.318697
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 -112.296305448428839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8775 %
Double Excitation Contribution : 6.1225 %
||T1||/||T2|| : 3.9158
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 | 63 | | 0.917287 |
| 2 1 | 2 3 | 64 | | 0.258966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074215 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.094922 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067196 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.061874 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.067837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193781
Printed all double excitations greater than 0.049487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1652 %
Double Excitation Contribution : 4.8348 %
||T1||/||T2|| : 4.4366
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 | 63 | | -0.276059 |
| 2 1 | 2 3 | 64 | | 0.910268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.049869 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073657 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.082773 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.058274 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043977
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406933 11.073205
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406933 11.073198
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.415575349456105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9151 %
Double Excitation Contribution : 6.0849 %
||T1||/||T2|| : 3.9286
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 | 63 | | 0.917469 |
| 2 1 | 2 3 | 64 | | 0.259014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.073733 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.094569 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067133 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.061579 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.067541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193820
Printed all double excitations greater than 0.049335
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.600425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3307981828 9.0014764477
2 0.4933302745 13.4241996409
3 0.5992906567 16.3075283142
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.491709727488043
@@ 2 2 -112.329177635806303
@@ 2 3 -112.223217253525007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0586 %
Double Excitation Contribution (+/-): 0.1416 % / 0.7998 %
||T1||/||T2|| : 10.2578
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 | 63 | | 0.796486 |
| 2 1 | 2 3 | 64 | | 0.539503 |
| 2 1 | 3 3 | 65 | | -0.238517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022392 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028762 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021409 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5331 %
Double Excitation Contribution (+/-): 0.2229 % / 1.2440 %
||T1||/||T2|| : 8.1958
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 | 63 | | -0.568248 |
| 2 1 | 2 3 | 64 | | 0.788081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027927 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024679 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.024899 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.035990 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031607 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0438 %
Double Excitation Contribution (+/-): 0.4522 % / 1.5040 %
||T1||/||T2|| : 7.0796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.774109 |
| 2 1 | 2 2 | 33 | | -0.536369 |
| 2 1 | 3 2 | 34 | | 0.251153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.030081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198034
Printed all double excitations greater than 0.027973
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= 0.599291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330799 9.001500
2 0.493331 13.424207
3 0.599287 16.307432
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.223220808625200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0586 %
Double Excitation Contribution (+/-): 0.1416 % / 0.7998 %
||T1||/||T2|| : 10.2578
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 | 63 | | 0.796487 |
| 2 1 | 2 3 | 64 | | 0.539502 |
| 2 1 | 3 3 | 65 | | -0.238517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022392 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028762 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021409 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5331 %
Double Excitation Contribution (+/-): 0.2229 % / 1.2440 %
||T1||/||T2|| : 8.1958
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 | 63 | | -0.568245 |
| 2 1 | 2 3 | 64 | | 0.788083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027926 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024679 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.024899 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.035990 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031607 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0438 %
Double Excitation Contribution (+/-): 0.4522 % / 1.5040 %
||T1||/||T2|| : 7.0796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.774109 |
| 2 1 | 2 2 | 33 | | -0.536369 |
| 2 1 | 3 2 | 34 | | 0.251153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.030081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198034
Printed all double excitations greater than 0.027973
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= 0.493331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330945 9.005468
2 0.493489 13.428530
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= 0.493489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330945 9.005464
2 0.493489 13.428530
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.329018515459026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0628 %
Double Excitation Contribution (+/-): 0.1411 % / 0.7961 %
||T1||/||T2|| : 10.2811
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 | 63 | | 0.796468 |
| 2 1 | 2 3 | 64 | | 0.539564 |
| 2 1 | 3 3 | 65 | | -0.238519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022262 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028659 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021387 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5426 %
Double Excitation Contribution (+/-): 0.2214 % / 1.2359 %
||T1||/||T2|| : 8.2230
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 | 63 | | -0.568222 |
| 2 1 | 2 3 | 64 | | 0.788155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027789 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024559 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.024804 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.035826 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031440 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024144
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331153 9.011132
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331153 9.011128
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.491355033637177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.1404 % / 0.7908 %
||T1||/||T2|| : 10.3142
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 | 63 | | 0.796504 |
| 2 1 | 2 3 | 64 | | 0.539573 |
| 2 1 | 3 3 | 65 | | -0.238493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022089 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028522 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021357 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019300
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.639782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4065520629 11.0628443844
2 0.5260079647 14.3134048247
3 0.6376014478 17.3500179702
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.415955847389682
@@ 3 2 -112.296499945578958
@@ 3 3 -112.184906462424664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8384 %
Double Excitation Contribution : 6.1616 %
||T1||/||T2|| : 3.9025
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 | 63 | | 0.917133 |
| 3 1 | 2 3 | 64 | | 0.258803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074737 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.095298 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067264 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.068144 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.062187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193740
Printed all double excitations greater than 0.049645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1304 %
Double Excitation Contribution : 4.8696 %
||T1||/||T2|| : 4.4199
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 | 63 | | -0.276013 |
| 3 1 | 2 3 | 64 | | 0.910124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.050337 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074098 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.058515 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.083085 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5867 %
Double Excitation Contribution : 7.4133 %
||T1||/||T2|| : 3.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.823154 |
| 3 1 | 2 2 | 33 | | 0.413455 |
| 3 1 | 3 2 | 34 | | -0.214355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.082720 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.060308 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060416 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.064899 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.055122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054455
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= 0.637601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406555 11.062931
2 0.526011 14.313490
3 0.637600 17.349967
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.184908352575661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8384 %
Double Excitation Contribution : 6.1616 %
||T1||/||T2|| : 3.9025
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 | 63 | | 0.917132 |
| 3 1 | 2 3 | 64 | | 0.258805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074736 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.095297 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067264 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.068144 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.062186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193740
Printed all double excitations greater than 0.049645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1304 %
Double Excitation Contribution : 4.8696 %
||T1||/||T2|| : 4.4199
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 | 63 | | -0.276010 |
| 3 1 | 2 3 | 64 | | 0.910125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.050337 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074098 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.058515 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.083085 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5867 %
Double Excitation Contribution : 7.4133 %
||T1||/||T2|| : 3.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.823154 |
| 3 1 | 2 2 | 33 | | 0.413454 |
| 3 1 | 3 2 | 34 | | -0.214355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.082720 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.060307 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060416 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.064898 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.055122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054455
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= 0.526011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406744 11.068074
2 0.526203 14.318704
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= 0.526203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406744 11.068067
2 0.526202 14.318697
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 -112.296305448428782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8775 %
Double Excitation Contribution : 6.1225 %
||T1||/||T2|| : 3.9158
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 | 63 | | 0.917287 |
| 3 1 | 2 3 | 64 | | 0.258966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074215 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.094922 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067196 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067837 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.061874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193781
Printed all double excitations greater than 0.049487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1652 %
Double Excitation Contribution : 4.8348 %
||T1||/||T2|| : 4.4366
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 | 63 | | -0.276059 |
| 3 1 | 2 3 | 64 | | 0.910268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.049869 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073657 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.058274 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.082773 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043977
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406933 11.073205
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406933 11.073198
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.415575349456120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9151 %
Double Excitation Contribution : 6.0849 %
||T1||/||T2|| : 3.9286
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 | 63 | | 0.917469 |
| 3 1 | 2 3 | 64 | | 0.259014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.073733 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.094569 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.067133 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067541 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.061579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193820
Printed all double excitations greater than 0.049335
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.600425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3307981828 9.0014764477
2 0.4933302745 13.4241996409
3 0.5992906567 16.3075283142
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.491709727488029
@@ 3 2 -112.329177635806289
@@ 3 3 -112.223217253525007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0586 %
Double Excitation Contribution (+/-): 0.1416 % / 0.7998 %
||T1||/||T2|| : 10.2578
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 | 63 | | 0.796486 |
| 3 1 | 2 3 | 64 | | 0.539503 |
| 3 1 | 3 3 | 65 | | -0.238517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022392 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028762 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021409 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5331 %
Double Excitation Contribution (+/-): 0.2229 % / 1.2440 %
||T1||/||T2|| : 8.1958
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 | 63 | | -0.568248 |
| 3 1 | 2 3 | 64 | | 0.788081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027927 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.035990 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.024899 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024679 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031607 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0438 %
Double Excitation Contribution (+/-): 0.4522 % / 1.5040 %
||T1||/||T2|| : 7.0796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.774109 |
| 3 1 | 2 2 | 33 | | -0.536369 |
| 3 1 | 3 2 | 34 | | 0.251153 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.030081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198034
Printed all double excitations greater than 0.027973
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= 0.599291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330799 9.001500
2 0.493331 13.424207
3 0.599287 16.307432
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.223220808625200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0586 %
Double Excitation Contribution (+/-): 0.1416 % / 0.7998 %
||T1||/||T2|| : 10.2578
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 | 63 | | 0.796487 |
| 3 1 | 2 3 | 64 | | 0.539502 |
| 3 1 | 3 3 | 65 | | -0.238517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022392 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028762 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021409 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5331 %
Double Excitation Contribution (+/-): 0.2229 % / 1.2440 %
||T1||/||T2|| : 8.1958
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 | 63 | | -0.568245 |
| 3 1 | 2 3 | 64 | | 0.788083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027926 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.035990 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.024899 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024679 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031607 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0438 %
Double Excitation Contribution (+/-): 0.4522 % / 1.5040 %
||T1||/||T2|| : 7.0796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.774109 |
| 3 1 | 2 2 | 33 | | -0.536369 |
| 3 1 | 3 2 | 34 | | 0.251153 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.030081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198034
Printed all double excitations greater than 0.027973
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= 0.493331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330945 9.005468
2 0.493489 13.428530
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= 0.493489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330945 9.005464
2 0.493489 13.428530
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.329018515459012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0628 %
Double Excitation Contribution (+/-): 0.1411 % / 0.7961 %
||T1||/||T2|| : 10.2811
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 | 63 | | 0.796468 |
| 3 1 | 2 3 | 64 | | 0.539564 |
| 3 1 | 3 3 | 65 | | -0.238519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022262 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028659 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021387 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5426 %
Double Excitation Contribution (+/-): 0.2214 % / 1.2359 %
||T1||/||T2|| : 8.2230
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 | 63 | | -0.568222 |
| 3 1 | 2 3 | 64 | | 0.788155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027789 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.035826 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.024804 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024559 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031440 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024144
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331153 9.011132
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331153 9.011128
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.491355033637177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.1404 % / 0.7908 %
||T1||/||T2|| : 10.3142
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 | 63 | | 0.796504 |
| 3 1 | 2 3 | 64 | | 0.539573 |
| 3 1 | 3 3 | 65 | | -0.238493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022089 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028522 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.021357 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019300
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.728992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6303542050 17.1528104597
2 0.6306874451 17.1618783838
3 0.7229705536 19.6730295058
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.192153705304150
@@ 4 2 -112.191820465216779
@@ 4 3 -112.099537356695620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5941 %
Double Excitation Contribution : 4.4059 %
||T1||/||T2|| : 4.6580
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 | 80 | | -0.559509 |
| 2 3 | 2 1 | 81 | | -0.358881 |
| 3 2 | 1 1 | 49 | | 0.559509 |
| 3 2 | 2 1 | 50 | | 0.358881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008894 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008894 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022106 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.014724 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.022106 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.014724 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011210 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.020531 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010135 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.018003 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010886 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.011495 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011210 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.020531 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.010135 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.018003 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010886 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.011495 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.020531 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.018003 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.011495 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011210 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.010135 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010886 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.020531 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.018003 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.011495 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011210 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010135 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010886 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024823 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.013784 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013884 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013469 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.016118 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.015098 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012208 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011104 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.010001 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009995 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009854 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024823 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.013784 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013884 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013469 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.016118 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015098 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013884 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011104 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.016126 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014346 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011208 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.034128 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.010968 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031778 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008670 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.013697 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020601 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016266 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021036 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.009173 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.016126 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014346 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011208 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.034128 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.013312 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027320 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.009082 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009935 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013884 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011104 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.034128 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.013312 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027320 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009082 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009935 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018257 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016266 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016060 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011060 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.034128 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.010968 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031778 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008670 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.013697 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012208 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011104 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.010001 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009995 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009854 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018257 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016266 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016060 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011060 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020601 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016266 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021036 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.009173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.008396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8455 %
Double Excitation Contribution : 8.1545 %
||T1||/||T2|| : 3.3561
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 | 80 | | 0.553941 |
| 2 3 | 2 1 | 81 | | 0.347324 |
| 3 2 | 1 1 | 49 | | 0.553941 |
| 3 2 | 2 1 | 50 | | 0.347324 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.096802 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.088389 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.088389 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.065949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.191672
Printed all double excitations greater than 0.057112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6158 %
Double Excitation Contribution : 10.3842 %
||T1||/||T2|| : 2.9377
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 | 33 | | 0.927352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.134104 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.104378 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.104378 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.091775 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076975 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.083276 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.065819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.189331
Printed all double excitations greater than 0.064449
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630357 17.152887
2 0.630697 17.162127
3 0.722985 19.673420
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.099523001106235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5941 %
Double Excitation Contribution : 4.4059 %
||T1||/||T2|| : 4.6580
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 | 80 | | -0.559509 |
| 2 3 | 2 1 | 81 | | -0.358881 |
| 3 2 | 1 1 | 49 | | 0.559509 |
| 3 2 | 2 1 | 50 | | 0.358881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008894 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008894 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022106 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.014724 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.022106 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.014724 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011210 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.020531 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010135 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.018003 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010886 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.011495 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011210 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.020531 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.010135 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.018003 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010886 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.011495 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.020531 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.018003 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.011495 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011210 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.010135 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010886 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.020531 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.018003 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.011495 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011210 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010135 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010886 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024823 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.013784 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013884 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013469 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.016118 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.015098 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012208 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011104 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.010001 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009995 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009854 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024823 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.013784 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013884 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013469 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.016118 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015098 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013884 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011104 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.016126 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014346 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011208 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.034128 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.010968 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031778 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008670 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.013697 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020601 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016266 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021036 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.009173 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.016126 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014346 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011208 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.034128 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.013312 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027320 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.009082 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009935 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013884 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011104 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.034128 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.013312 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027320 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009082 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009935 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018257 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016266 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016060 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011060 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.034128 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.010968 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031778 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008670 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.013697 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012208 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011104 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.010001 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009995 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009854 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018257 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016266 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016060 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011060 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020601 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016266 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021036 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.009173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.008396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8461 %
Double Excitation Contribution : 8.1539 %
||T1||/||T2|| : 3.3562
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 | 80 | | 0.553950 |
| 2 3 | 2 1 | 81 | | 0.347321 |
| 3 2 | 1 1 | 49 | | 0.553950 |
| 3 2 | 2 1 | 50 | | 0.347321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.096792 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.088381 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.088381 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.065942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6147 %
Double Excitation Contribution : 10.3853 %
||T1||/||T2|| : 2.9375
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 | 33 | | 0.927358 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.134115 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.104389 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.104389 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.091783 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076976 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.083277 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.065819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.189330
Printed all double excitations greater than 0.064453
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630448 17.155352
2 0.630877 17.167030
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630448 17.155350
2 0.630876 17.167023
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.191631413272077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6212 %
Double Excitation Contribution : 4.3788 %
||T1||/||T2|| : 4.6731
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 | 80 | | -0.559612 |
| 2 3 | 2 1 | 81 | | -0.358924 |
| 3 2 | 1 1 | 49 | | 0.559612 |
| 3 2 | 2 1 | 50 | | 0.358924 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008866 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008866 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022001 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.014636 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.022001 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.014636 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011199 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.020451 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010119 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017948 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010873 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.011471 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011199 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.020451 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.010119 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017948 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010873 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.011471 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.020451 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017948 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.011471 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011199 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.010119 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010873 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.020451 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017948 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.011471 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011199 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010119 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010873 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024599 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.013690 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013831 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013412 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.016051 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.015063 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012146 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011069 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009967 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009967 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009841 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024599 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.013690 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013831 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013412 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.016051 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015063 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013831 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011069 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.015991 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014249 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011181 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.033914 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.010927 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031674 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008659 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.013686 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020499 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016210 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.020984 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.009163 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.015991 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014249 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011181 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.033914 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.013265 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027217 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.009063 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009926 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013831 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011069 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.033914 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.013265 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027217 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009063 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009926 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018161 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016210 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016014 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011028 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.033914 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.010927 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031674 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008659 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.013686 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012146 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011069 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009967 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009967 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009841 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018161 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016210 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016014 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011028 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020499 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016210 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.020984 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.009163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.008370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9369 %
Double Excitation Contribution : 8.0631 %
||T1||/||T2|| : 3.3767
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 | 80 | | 0.554229 |
| 2 3 | 2 1 | 81 | | 0.347559 |
| 3 2 | 1 1 | 49 | | 0.554229 |
| 3 2 | 2 1 | 50 | | 0.347559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.095616 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.087582 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.087582 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.065486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.191767
Printed all double excitations greater than 0.056791
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630448 17.155355
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.192060192364821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6212 %
Double Excitation Contribution : 4.3788 %
||T1||/||T2|| : 4.6731
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 | 80 | | -0.559612 |
| 2 3 | 2 1 | 81 | | -0.358924 |
| 3 2 | 1 1 | 49 | | 0.559612 |
| 3 2 | 2 1 | 50 | | 0.358924 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008866 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008866 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022001 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.014636 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.022001 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.014636 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011199 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.020451 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010119 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017948 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010873 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.011471 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011199 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.020451 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.010119 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017948 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.010873 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.011471 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.020451 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017948 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.011471 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011199 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.010119 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.010873 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.020451 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017948 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.011471 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011199 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010119 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010873 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024599 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.013690 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013831 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013412 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.016051 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.015063 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012146 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011069 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009967 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009967 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009841 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024599 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.013690 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013831 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013412 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.016051 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015063 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013831 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011069 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.015991 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014249 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.011181 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.033914 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.010927 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031674 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.008659 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.013686 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020499 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016210 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.020984 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.009163 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.015991 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014249 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.011181 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.033914 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.013265 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027217 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.009063 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009926 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013831 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011069 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.033914 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.013265 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027217 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009063 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009926 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018161 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016210 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016014 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011028 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.033914 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.010927 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031674 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.008659 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.013686 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012146 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011069 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009967 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009967 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009841 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018161 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016210 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016014 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011028 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020499 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016210 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.020984 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.009163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.008370
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.718109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6026062645 16.3977505907
2 0.6224158301 16.9367962913
3 0.7153099676 19.4645743579
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.219901645769824
@@ 4 2 -112.200092080169057
@@ 4 3 -112.107197942660875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8599 %
Double Excitation Contribution (+/-): 0.2295 % / 0.9106 %
||T1||/||T2|| : 9.3118
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 | 80 | | 0.541063 |
| 2 3 | 2 1 | 81 | | 0.377885 |
| 3 2 | 1 1 | 49 | | 0.541063 |
| 3 2 | 2 1 | 50 | | 0.377885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008037 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005652 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008037 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005652 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004469 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005713 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005078 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005573 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005420 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008210 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004774 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004300 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007145 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.005205 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004421 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008210 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004300 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007145 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004421 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005420 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004774 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.005205 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005078 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005713 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005573 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004469 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004973 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007987 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010904 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006769 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006501 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006748 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006783 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006517 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005269 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.007179 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005466 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007063 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004756 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006516 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005568 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005223 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005287 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004551 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005300 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005107 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007987 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010904 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006769 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006501 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006748 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006783 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006517 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005269 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.007179 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005466 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007063 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.005380 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006929 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.007482 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004884 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006635 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005228 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.016009 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.005002 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015663 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004766 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006504 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010112 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006419 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010158 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006929 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007482 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004884 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006635 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005228 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012025 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011495 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004586 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.005380 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012025 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008751 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011495 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005144 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004586 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007765 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007763 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008268 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.016009 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.005002 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015663 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004766 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006504 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004756 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006516 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005568 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005223 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005287 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004551 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005300 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005107 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007765 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007763 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008268 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008751 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010112 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006419 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010158 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.004271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6136 %
Double Excitation Contribution (+/-): 0.2730 % / 2.1134 %
||T1||/||T2|| : 6.3956
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 | 80 | | 0.562239 |
| 2 3 | 2 1 | 81 | | 0.365949 |
| 3 2 | 1 1 | 49 | | -0.562239 |
| 3 2 | 2 1 | 50 | | -0.365949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.049724 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.045571 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045571 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.035181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.030896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.1773 % / 1.2740 %
||T1||/||T2|| : 8.2403
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 | 33 | | 0.978749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.032245 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.041164 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.029454 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.029329 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.029329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602604 16.397694
2 0.622415 16.936773
3 0.715311 19.464599
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.107197029537758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8599 %
Double Excitation Contribution (+/-): 0.2295 % / 0.9106 %
||T1||/||T2|| : 9.3118
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 | 80 | | 0.541064 |
| 2 3 | 2 1 | 81 | | 0.377885 |
| 3 2 | 1 1 | 49 | | 0.541064 |
| 3 2 | 2 1 | 50 | | 0.377885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008037 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005652 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008037 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005652 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004469 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005713 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005078 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005573 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005420 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008210 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004774 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004299 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007145 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.005205 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004421 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008210 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004299 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007145 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004421 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005420 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004774 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.005205 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005078 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005713 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005573 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004469 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004973 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007987 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010904 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006769 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006501 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006748 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006783 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006517 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005269 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.007179 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005466 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007063 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004756 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006516 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005568 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005223 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005287 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004551 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005300 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005107 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007987 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010904 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006769 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006501 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006748 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006783 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006517 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005269 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.007179 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005466 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007063 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.005380 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006929 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.007482 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004884 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006635 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005228 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.016009 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.005002 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015663 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004766 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006504 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010112 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006419 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010158 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006929 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007482 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004884 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006635 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005228 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012025 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011495 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004586 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.005380 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012025 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008751 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011495 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005144 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004586 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007765 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007763 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008268 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.016009 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.005002 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015663 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004766 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006504 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004756 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006516 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005568 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005223 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005287 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004551 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005300 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005107 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007765 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007763 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008268 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008751 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010112 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006419 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010158 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.004271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6136 %
Double Excitation Contribution (+/-): 0.2730 % / 2.1134 %
||T1||/||T2|| : 6.3956
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 | 80 | | 0.562239 |
| 2 3 | 2 1 | 81 | | 0.365949 |
| 3 2 | 1 1 | 49 | | -0.562239 |
| 3 2 | 2 1 | 50 | | -0.365949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.049724 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.045571 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045571 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.035181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.030896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.1773 % / 1.2740 %
||T1||/||T2|| : 8.2403
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 | 33 | | 0.978750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.032245 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.041164 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.029454 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.029329 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.029329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602656 16.399114
2 0.622605 16.941934
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602657 16.399118
2 0.622605 16.941936
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.199903203012582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8663 %
Double Excitation Contribution (+/-): 0.2280 % / 0.9056 %
||T1||/||T2|| : 9.3385
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 | 80 | | 0.541100 |
| 2 3 | 2 1 | 81 | | 0.377899 |
| 3 2 | 1 1 | 49 | | 0.541100 |
| 3 2 | 2 1 | 50 | | 0.377899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008014 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005624 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008014 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005624 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004465 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005698 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005061 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005560 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005414 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008180 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004768 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004288 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007126 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.005199 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004413 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008180 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004288 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007126 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004413 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005414 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004768 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.005199 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005061 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005698 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005560 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004465 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004960 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007913 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010814 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006730 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006462 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006724 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006761 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006494 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005246 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.007150 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005454 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007048 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004738 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006489 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005552 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005211 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005272 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004534 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005288 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005100 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007913 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010814 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006730 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006462 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006724 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006761 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006494 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005246 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.007150 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005454 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007048 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.005364 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006864 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.007426 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004845 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006593 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005216 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.015914 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.004988 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015616 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004761 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006499 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010066 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006397 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010134 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006864 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007426 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004845 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006593 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005216 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011941 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011455 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004582 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.005364 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011941 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008713 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011455 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005128 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004582 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007725 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007733 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008246 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.015914 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.004988 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015616 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004761 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006499 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004738 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006489 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005552 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005211 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005272 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004534 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005288 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005100 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007725 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007733 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008246 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008713 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010066 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006397 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010134 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.004259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6410 %
Double Excitation Contribution (+/-): 0.2711 % / 2.0880 %
||T1||/||T2|| : 6.4335
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 | 80 | | 0.562327 |
| 2 3 | 2 1 | 81 | | 0.366019 |
| 3 2 | 1 1 | 49 | | -0.562327 |
| 3 2 | 2 1 | 50 | | -0.366019 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.049103 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.045150 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045150 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.034919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030718
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602670 16.399497
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.219837456433083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8675 %
Double Excitation Contribution (+/-): 0.2278 % / 0.9047 %
||T1||/||T2|| : 9.3436
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 | 80 | | 0.541103 |
| 2 3 | 2 1 | 81 | | 0.377910 |
| 3 2 | 1 1 | 49 | | 0.541103 |
| 3 2 | 2 1 | 50 | | 0.377910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008007 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005619 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008007 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005619 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004464 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005695 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005058 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005558 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005412 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008175 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004767 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004287 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007122 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.005198 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004411 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008175 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004287 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007122 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004411 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005412 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004767 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.005198 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005058 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005695 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005558 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004464 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.004959 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007902 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010800 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006723 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006456 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006719 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006757 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006489 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005242 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.007145 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005451 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007045 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004734 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006483 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005549 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005209 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005269 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004531 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005287 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005099 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007902 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010800 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006723 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006456 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006719 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006757 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006489 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005242 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.007145 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005451 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007045 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.005362 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006855 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.007417 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004839 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006586 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005213 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.015898 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.004985 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015606 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004759 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006496 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010059 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006393 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010130 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006855 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007417 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004839 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006586 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005213 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011927 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011446 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004580 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.005362 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011927 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008706 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011446 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005124 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004580 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007719 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007729 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008243 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.015898 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.004985 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015606 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004759 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006496 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004734 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006483 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005549 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005209 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005269 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004531 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005287 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005099 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007719 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007729 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008243 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008706 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010059 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006393 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010130 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.004257
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4560181234
Total MP2 energy: -112.8024689835
Total CC2 energy: -112.8047354012
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4544267 | 12.36558 | 99735.126 | 96.40 |
| ^1A1 | 2 | 0.4978645 | 13.54758 | 109268.635 | 97.39 |
| ^1A1 | 3 | 0.6391290 | 17.39159 | 140272.608 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4239802 | 11.53709 | 93052.904 | 99.27 |
| ^3A1 | 2 | 0.4609222 | 12.54233 | 101160.732 | 99.17 |
| ^3A1 | 3 | 0.5788715 | 15.75190 | 127047.610 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4130533 | 11.23975 | 90654.726 | 96.49 |
| ^1B1 | 2 | 0.5300293 | 14.42283 | 116327.981 | 97.13 |
| ^1B1 | 3 | 0.6353165 | 17.28784 | 139435.846 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3332158 | 9.06726 | 73132.405 | 99.44 |
| ^3B1 | 2 | 0.4985640 | 13.56662 | 109422.140 | 99.14 |
| ^3B1 | 3 | 0.5980026 | 16.27248 | 131246.401 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4130533 | 11.23975 | 90654.726 | 96.49 |
| ^1B2 | 2 | 0.5300293 | 14.42283 | 116327.981 | 97.13 |
| ^1B2 | 3 | 0.6353165 | 17.28784 | 139435.846 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3332158 | 9.06726 | 73132.405 | 99.44 |
| ^3B2 | 2 | 0.4985640 | 13.56662 | 109422.140 | 99.14 |
| ^3B2 | 3 | 0.5980026 | 16.27248 | 131246.401 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6369956 | 17.33353 | 139804.381 | 97.18 |
| ^1A2 | 2 | 0.6441563 | 17.52838 | 141375.958 | 96.78 |
| ^1A2 | 3 | 0.7373791 | 20.06511 | 161836.015 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6083065 | 16.55286 | 133507.845 | 99.21 |
| ^3A2 | 2 | 0.6366567 | 17.32431 | 139729.988 | 98.98 |
| ^3A2 | 3 | 0.7236626 | 19.69186 | 158825.588 | 99.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3503087261
2 ^1A1 -112.3068708608
3 ^1A1 -112.1656063650
1 ^3A1 -112.3807551710
2 ^3A1 -112.3438131857
3 ^3A1 -112.2258638917
1 ^1B1 -112.3916820742
2 ^1B1 -112.2747061177
3 ^1B1 -112.1694189359
1 ^3B1 -112.4715196448
2 ^3B1 -112.3061714416
3 ^3B1 -112.2067327939
1 ^1B2 -112.3916820742
2 ^1B2 -112.2747061177
3 ^1B2 -112.1694189359
1 ^3B2 -112.4715196448
2 ^3B2 -112.3061714416
3 ^3B2 -112.2067327939
1 ^1A2 -112.1677397673
2 ^1A2 -112.1605791351
3 ^1A2 -112.0673562528
1 ^3A2 -112.1964288934
2 ^3A2 -112.1680787257
3 ^3A2 -112.0810727701
Total SCF energy: -112.4560181234
Total RSTAR energy: -112.8047354012
Total CCSD energy: -112.8101552024
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4532255 | 12.33289 | 99471.506 | 95.06 |
| ^1A1 | 2 | 0.4944935 | 13.45585 | 108528.774 | 95.95 |
| ^1A1 | 3 | 0.6383868 | 17.37139 | 140109.710 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4232517 | 11.51726 | 92893.011 | 99.02 |
| ^3A1 | 2 | 0.4600361 | 12.51822 | 100966.262 | 98.92 |
| ^3A1 | 3 | 0.5726429 | 15.58241 | 125680.583 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4095574 | 11.14462 | 89887.468 | 94.88 |
| ^1B1 | 2 | 0.5288602 | 14.39102 | 116071.393 | 96.02 |
| ^1B1 | 3 | 0.6397818 | 17.40935 | 140415.873 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3322169 | 9.04008 | 72913.179 | 99.21 |
| ^3B1 | 2 | 0.4960105 | 13.49713 | 108861.722 | 98.80 |
| ^3B1 | 3 | 0.6004248 | 16.33839 | 131778.019 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4095574 | 11.14462 | 89887.468 | 94.88 |
| ^1B2 | 2 | 0.5288602 | 14.39102 | 116071.393 | 96.02 |
| ^1B2 | 3 | 0.6397818 | 17.40935 | 140415.873 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3322169 | 9.04008 | 72913.179 | 99.21 |
| ^3B2 | 2 | 0.4960105 | 13.49713 | 108861.722 | 98.80 |
| ^3B2 | 3 | 0.6004248 | 16.33839 | 131778.019 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6327358 | 17.21762 | 138869.445 | 96.39 |
| ^1A2 | 2 | 0.6347929 | 17.27359 | 139320.931 | 94.03 |
| ^1A2 | 3 | 0.7289918 | 19.83688 | 159995.202 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6035281 | 16.42283 | 132459.095 | 99.07 |
| ^3A2 | 2 | 0.6265796 | 17.05010 | 137518.320 | 98.28 |
| ^3A2 | 3 | 0.7181090 | 19.54074 | 157606.713 | 98.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3569296693
2 ^1A1 -112.3156617173
3 ^1A1 -112.1717683877
1 ^3A1 -112.3869034959
2 ^3A1 -112.3501190602
3 ^3A1 -112.2375123255
1 ^1B1 -112.4005977601
2 ^1B1 -112.2812950183
3 ^1B1 -112.1703734061
1 ^3B1 -112.4779383096
2 ^3B1 -112.3141446957
3 ^3B1 -112.2097303626
1 ^1B2 -112.4005977601
2 ^1B2 -112.2812950183
3 ^1B2 -112.1703734061
1 ^3B2 -112.4779383096
2 ^3B2 -112.3141446957
3 ^3B2 -112.2097303626
1 ^1A2 -112.1774194508
2 ^1A2 -112.1753623267
3 ^1A2 -112.0811634143
1 ^3A2 -112.2066271522
2 ^3A2 -112.1835756295
3 ^3A2 -112.0920461748
Total SCF energy: -112.4560181234
Total RSTAR energy: -112.8101552024
Total CC3 energy: -112.8225079103
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4494630 | 12.23051 | 98645.729 | 93.94 |
| ^1A1 | 2 | 0.4914925 | 13.37419 | 107870.136 | 95.30 |
| ^1A1 | 3 | 0.6345254 | 17.26631 | 139262.219 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4203759 | 11.43901 | 92261.834 | 98.80 |
| ^3A1 | 2 | 0.4577277 | 12.45540 | 100459.618 | 98.70 |
| ^3A1 | 3 | 0.5725127 | 15.57886 | 125652.018 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4069326 | 11.07320 | 89311.373 | 93.92 |
| ^1B1 | 2 | 0.5262025 | 14.31870 | 115488.090 | 95.17 |
| ^1B1 | 3 | 0.6375996 | 17.34997 | 139936.927 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3311529 | 9.01113 | 72679.655 | 99.07 |
| ^3B1 | 2 | 0.4934894 | 13.42853 | 108308.402 | 98.54 |
| ^3B1 | 3 | 0.5992871 | 16.30743 | 131528.315 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4069326 | 11.07320 | 89311.373 | 93.92 |
| ^1B2 | 2 | 0.5262025 | 14.31870 | 115488.090 | 95.17 |
| ^1B2 | 3 | 0.6375996 | 17.34997 | 139936.927 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3311529 | 9.01113 | 72679.655 | 99.07 |
| ^3B2 | 2 | 0.4934894 | 13.42853 | 108308.402 | 98.54 |
| ^3B2 | 3 | 0.5992871 | 16.30743 | 131528.315 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6304477 | 17.15536 | 138367.279 | 95.62 |
| ^1A2 | 2 | 0.6308765 | 17.16702 | 138461.385 | 91.94 |
| ^1A2 | 3 | 0.7229849 | 19.67342 | 158676.845 | 89.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6026705 | 16.39950 | 132270.874 | 98.87 |
| ^3A2 | 2 | 0.6226047 | 16.94194 | 136645.937 | 97.64 |
| ^3A2 | 3 | 0.7153109 | 19.46460 | 156992.590 | 98.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3730448913
2 ^1A1 -112.3310154033
3 ^1A1 -112.1879825459
1 ^3A1 -112.4021320579
2 ^3A1 -112.3647802079
3 ^3A1 -112.2499951854
1 ^1B1 -112.4155753495
2 ^1B1 -112.2963054484
3 ^1B1 -112.1849083526
1 ^3B1 -112.4913550336
2 ^3B1 -112.3290185155
3 ^3B1 -112.2232208086
1 ^1B2 -112.4155753495
2 ^1B2 -112.2963054484
3 ^1B2 -112.1849083526
1 ^3B2 -112.4913550336
2 ^3B2 -112.3290185155
3 ^3B2 -112.2232208086
1 ^1A2 -112.1920601924
2 ^1A2 -112.1916314133
3 ^1A2 -112.0995230011
1 ^3A2 -112.2198374564
2 ^3A2 -112.1999032030
3 ^3A2 -112.1071970295
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 42938.616 10783.376
Date and time (Linux) : Wed Jan 22 18:14:55 2020
Host name : nazare081.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 55 minutes 49 seconds
Total wall time used in DALTON: 2 hours 59 minutes 46 seconds
Date and time (Linux) : Wed Jan 22 18:14:55 2020
Host name : nazare081.cluster
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