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BSE-PES/Data/diatomics/CO/QZ/co_co-29.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 14:08:04 2020
Host name : nazare066.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**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 2.900
*******************************************************************
*********** 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 1.24308290 Isotope 1
6 : 0.00000000 0.00000000 -1.65691710 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 -1.6569171044
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.146645 0.000000 1.000000 0.000000
IC 16.146645 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 31299.32 MHz ( 1.044033 cm-1)
@ Nuclear repulsion energy : 16.551724137931 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 0.00316054 0.00803329 0.02679616
Time used in DERHAM is 0.12 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 4.30 seconds
Total CPU time used in HERMIT: 4.61 seconds
Total wall time used in HERMIT: 1.17 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
-20.682052 -11.340123 -1.412909 -0.805265 -0.516185
-0.248366
Huckel EWMO eigenvalues for symmetry : 2
-0.658336 -0.364764
Huckel EWMO eigenvalues for symmetry : 3
-0.658336 -0.364764
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:08:05 2020
Host name : nazare066.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
-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 1.16 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -112.353219199 2.10D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.998365
@ MULPOP C 0.88; O -0.88;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.430151021 1.71D+00 -7.69D-02 5 1 1 0
Virial theorem: -V/T = 2.021016
@ MULPOP C -0.07; O 0.07;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.567969882 2.02D-01 -1.38D-01 5 1 1 0
Virial theorem: -V/T = 2.007480
@ MULPOP C 0.41; O -0.41;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.571264601 9.28D-02 -3.29D-03 5 1 1 0
Virial theorem: -V/T = 2.008627
@ MULPOP C 0.44; O -0.44;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.572560840 4.42D-02 -1.30D-03 5 1 1 0
Virial theorem: -V/T = 2.008672
@ MULPOP C 0.43; O -0.43;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.573248748 2.37D-02 -6.88D-04 5 1 1 0
Virial theorem: -V/T = 2.008592
@ MULPOP C 0.43; O -0.43;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.573437217 2.70D-03 -1.88D-04 5 1 1 0
Virial theorem: -V/T = 2.008560
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 8 -112.573439160 4.75D-04 -1.94D-06 5 1 1 0
Virial theorem: -V/T = 2.008554
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 9 -112.573439209 7.69D-05 -4.91D-08 5 1 1 0
Virial theorem: -V/T = 2.008551
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 10 -112.573439209 6.36D-06 -4.63D-10 5 1 1 0
Virial theorem: -V/T = 2.008550
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 11 -112.573439209 1.27D-06 -4.35D-12 5 1 1 0
Virial theorem: -V/T = 2.008550
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 12 -112.573439209 4.26D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -112.573439209188 4.26D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.64967140 -11.50661401 -1.29981900 -0.79908769 -0.54237638
0.18153067 0.18927625 0.36509252 0.46304497 0.54743943
0.70796403 0.78518483 0.86810768 1.20481817 1.27332465
1.55155383 1.68681234 1.85883014 1.98176228 1.98413280
2.08120060 2.41015076 2.47744766 3.42424787 3.55028448
2 B1 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758
0.96136489 1.50468581 1.77979179 1.83197643 1.97651240
2.24517180 2.51375626 3.44159325 3.83915208 3.89411579
4.15460840 4.64777344 5.03434928 6.08835511 6.11133193
6.18683028
3 B2 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758
0.96136489 1.50468581 1.77979179 1.83197643 1.97651240
2.24517180 2.51375626 3.44159325 3.83915208 3.89411579
4.15460840 4.64777344 5.03434928 6.08835511 6.11133193
6.18683028
4 A2 0.54743943 1.27332465 1.68681234 1.98176228 3.55028448
3.77334361 4.19146428 4.99056811 5.33742155 6.21763073
7.33628056 9.34122531 9.52559374 11.63286955 12.14356878
21.41693503
E(LUMO) : 0.01162864 au (symmetry 3)
- E(HOMO) : -0.50931064 au (symmetry 3)
------------------------------------------
gap : 0.52093928 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.585 0.924
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.573439209188
@ Nuclear repulsion: 16.551724137931
@ Electronic energy: -129.125163347119
@ Final gradient norm: 0.000000425927
Date and time (Linux) : Wed Jan 22 14:08:06 2020
Host name : nazare066.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 0.0000 1.0021 -0.0046 -0.0034 0.0015 -0.0090 -0.0075
2 C :s 0.0000 0.0059 0.2872 0.8836 0.3255 0.3806 0.0449
3 C :s 0.0009 0.0059 0.0032 0.0203 -0.0301 0.9527 1.0125
4 C :s -0.0026 -0.0147 -0.0310 0.0061 0.0704 0.2457 -0.1795
5 C :s -0.0001 -0.0056 -0.0439 -0.1151 0.1629 -3.4393 -5.3904
6 C :pz 0.0002 0.0174 0.1668 -0.0406 -0.7015 0.0961 -0.3154
7 C :pz 0.0001 -0.0096 0.0045 0.0052 0.0030 0.2983 -0.0051
8 C :pz -0.0018 -0.0099 -0.0547 -0.0167 0.0642 -1.3288 -0.2064
9 C :pz -0.0001 -0.0042 -0.0308 -0.0142 0.1000 1.3911 -1.4836
10 C :dxx -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139
11 C :dyy -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139
12 C :dzz 0.0003 -0.0016 0.0028 0.0042 -0.0008 -0.0061 -0.0215
13 C :dxx 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797
14 C :dyy 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797
15 C :dzz -0.0013 0.0076 0.0074 -0.0082 -0.0254 0.1280 0.2764
16 C :dxx 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072
17 C :dyy 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072
18 C :dzz -0.0003 0.0016 0.0036 0.0059 -0.0127 0.7974 0.4376
22 C :fxxz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024
23 C :fyyz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024
24 C :fzzz -0.0001 0.0008 0.0050 0.0009 -0.0015 0.1623 -0.0380
26 C :g500 -0.0001 -0.0005 0.0004 0.0012 0.0009 -0.0144 -0.0042
30 C :g500 0.0001 -0.0006 0.0003 0.0011 0.0006 0.0027 -0.0131
31 O :s 1.0017 -0.0000 -0.0078 -0.0003 0.0020 -0.0108 0.0232
32 O :s 0.0058 0.0004 0.8717 -0.3674 0.1251 -0.1580 0.3417
33 O :s 0.0003 -0.0001 0.0053 -0.0063 0.0014 0.1112 -0.2784
34 O :s -0.0029 -0.0006 -0.0098 -0.0026 0.0009 0.1633 -0.3983
35 O :s -0.0019 -0.0003 -0.0279 -0.0549 0.0527 -1.5530 3.6107
36 O :pz -0.0095 -0.0003 -0.0783 -0.3692 0.6168 0.2554 -0.1988
37 O :pz 0.0067 -0.0010 0.0041 0.0061 -0.0010 0.0076 -0.1057
38 O :pz 0.0000 0.0042 -0.0228 -0.0017 -0.0188 -0.0466 0.4108
39 O :pz 0.0020 0.0003 0.0106 0.0176 0.0243 0.5339 -1.0226
43 O :dxx 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172
44 O :dyy 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172
45 O :dzz 0.0011 0.0001 -0.0006 0.0035 -0.0043 0.0125 -0.0329
46 O :dxx 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074
47 O :dyy 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074
48 O :dzz 0.0010 -0.0006 0.0106 0.0105 -0.0190 0.0755 -0.1687
52 O :fxxz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506
53 O :fyyz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506
54 O :fzzz 0.0002 -0.0004 0.0006 -0.0011 0.0051 0.0120 -0.0686
Orbital 8 9 10 11 12 13 14
1 C :s 0.0011 -0.0139 -0.0000 0.0074 -0.0597 -0.0294 0.0537
2 C :s 0.3231 -0.0746 -0.0000 0.0856 -0.8638 -0.2245 0.3134
3 C :s 0.1318 -0.4043 -0.0000 -0.0624 3.3600 0.9304 -0.8211
4 C :s 0.4550 2.0761 0.0000 -0.8006 -3.0034 -1.0034 -0.5950
5 C :s -1.8270 0.1148 0.0000 -3.0549 -7.9388 0.3998 -0.5905
6 C :pz 0.8076 -0.0975 -0.0000 0.0101 0.0450 0.9317 0.6857
7 C :pz -0.7124 -0.6997 -0.0000 0.8540 -0.0012 1.1022 4.6675
8 C :pz 3.2158 3.7817 0.0000 -4.2224 -0.2441 -4.3840 -20.2603
9 C :pz -2.0282 0.2241 -0.0000 -1.7287 -0.7903 2.0263 -0.4845
10 C :dxx 0.0188 0.0025 -0.2008 -0.0201 -0.0154 -0.0997 0.0868
11 C :dyy 0.0188 0.0025 0.2008 -0.0201 -0.0154 -0.0997 0.0868
12 C :dzz -0.0263 0.0344 -0.0000 0.0373 -0.1168 0.1708 -0.2612
13 C :dxx -0.0635 -0.0595 1.0370 0.0979 0.5068 0.6558 -0.6566
14 C :dyy -0.0635 -0.0595 -1.0370 0.0979 0.5068 0.6558 -0.6566
15 C :dzz 0.1482 -0.1790 0.0000 -0.1993 1.0348 -0.7692 1.2794
16 C :dxx 0.2636 -0.0809 -0.6499 -0.1120 2.1327 0.0509 -0.2355
17 C :dyy 0.2636 -0.0809 0.6499 -0.1120 2.1327 0.0509 -0.2355
18 C :dzz -0.0797 0.9382 -0.0000 -0.5353 1.4843 1.6764 -2.7070
19 C :fxxz -0.0178 -0.0125 -0.0001 0.0186 0.0028 0.0305 0.0926
20 C :fyyz -0.0178 -0.0125 0.0001 0.0186 0.0028 0.0305 0.0926
21 C :fzzz -0.0175 -0.0146 -0.0000 0.0099 0.0047 0.0189 0.0952
22 C :fxxz -0.3240 -0.3391 -0.0026 0.3573 0.0250 0.5036 2.0095
23 C :fyyz -0.3240 -0.3391 0.0026 0.3573 0.0250 0.5036 2.0095
24 C :fzzz -0.3528 -0.1943 0.0000 0.2951 -0.0064 0.5696 1.9858
25 C :g500 0.0081 -0.0012 -0.0966 -0.0106 0.0042 -0.0450 0.0449
26 C :g500 0.0162 -0.0024 0.0000 -0.0212 0.0085 -0.0901 0.0898
27 C :g500 -0.0029 0.0095 -0.0964 0.0123 -0.0372 0.0354 -0.0775
28 C :g500 0.0081 -0.0012 0.0966 -0.0106 0.0042 -0.0450 0.0449
29 C :g500 -0.0029 0.0095 0.0964 0.0123 -0.0372 0.0354 -0.0775
30 C :g500 -0.0136 0.0254 -0.0000 0.0088 -0.0470 0.0869 -0.1306
31 O :s 0.0249 0.0484 0.0000 0.1249 0.0233 -0.0289 -0.0035
32 O :s -0.0994 0.0362 0.0000 0.1669 0.0181 -0.1195 -0.0474
33 O :s -0.2951 -0.3857 0.0000 -1.5061 -0.3591 0.4219 -0.2136
34 O :s -0.3700 -0.0875 -0.0000 -1.9482 -0.4424 0.6145 -0.9935
35 O :s 2.6646 -0.7679 0.0000 13.0679 3.1979 -5.7171 9.1852
36 O :pz 0.5034 -0.3735 -0.0000 0.1957 -0.1670 0.4110 -0.3575
37 O :pz 0.0696 0.2939 0.0000 -0.4941 0.1793 -0.5616 0.7270
38 O :pz -0.2957 -1.3245 -0.0000 1.9466 -0.7676 2.2229 -2.6574
39 O :pz 0.0585 2.5709 0.0000 -3.5581 0.0985 0.5017 -2.8686
40 O :dxx -0.0115 -0.0154 -0.0038 -0.0499 -0.0095 0.0117 -0.0042
41 O :dyy -0.0115 -0.0154 0.0038 -0.0499 -0.0095 0.0117 -0.0042
42 O :dzz -0.0075 -0.0214 0.0000 -0.0502 -0.0091 0.0089 0.0098
43 O :dxx -0.0234 -0.0408 0.0082 -0.0958 -0.0235 0.0235 0.0019
44 O :dyy -0.0234 -0.0408 -0.0082 -0.0958 -0.0235 0.0235 0.0019
45 O :dzz -0.0157 0.0157 -0.0000 -0.1330 -0.0445 0.0641 -0.1036
46 O :dxx -0.2930 -0.2171 -0.0222 -1.4880 -0.3400 0.4284 -0.3761
47 O :dyy -0.2930 -0.2171 0.0222 -1.4880 -0.3400 0.4284 -0.3761
48 O :dzz -0.2154 -0.6206 -0.0000 -1.2393 -0.2940 0.3374 -0.2173
49 O :fxxz 0.0012 0.0150 0.0009 -0.0112 0.0026 -0.0079 0.0095
50 O :fyyz 0.0012 0.0150 -0.0009 -0.0112 0.0026 -0.0079 0.0095
52 O :fxxz 0.0332 0.1673 -0.0009 -0.2080 0.0730 -0.2191 0.2591
53 O :fyyz 0.0332 0.1673 0.0009 -0.2080 0.0730 -0.2191 0.2591
54 O :fzzz 0.0271 0.2148 0.0000 -0.2399 0.0649 -0.2129 0.2320
55 O :g500 -0.0037 -0.0049 -0.0010 -0.0166 -0.0042 0.0050 -0.0019
56 O :g500 -0.0075 -0.0098 0.0000 -0.0333 -0.0083 0.0099 -0.0037
57 O :g500 -0.0057 -0.0077 -0.0015 -0.0366 -0.0055 0.0071 -0.0074
58 O :g500 -0.0037 -0.0049 0.0010 -0.0166 -0.0042 0.0050 -0.0019
59 O :g500 -0.0057 -0.0077 0.0015 -0.0366 -0.0055 0.0071 -0.0074
60 O :g500 -0.0028 -0.0076 -0.0000 -0.0170 -0.0015 0.0011 0.0077
Orbital 15
10 C :dxx 0.0326
11 C :dyy -0.0326
13 C :dxx -0.1737
14 C :dyy 0.1737
16 C :dxx 0.1738
17 C :dyy -0.1738
19 C :fxxz 0.0116
20 C :fyyz -0.0116
22 C :fxxz -0.1014
23 C :fyyz 0.1014
25 C :g500 0.0150
27 C :g500 0.0156
28 C :g500 -0.0150
29 C :g500 -0.0156
40 O :dxx -0.0399
41 O :dyy 0.0399
43 O :dxx 0.1244
44 O :dyy -0.1244
46 O :dxx -0.5077
47 O :dyy 0.5077
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284
2 C :px -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456
3 C :px 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740
4 C :px -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083
5 C :dxz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666
6 C :dxz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514
7 C :dxz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002
8 C :fxxx -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
9 C :fxyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
10 C :fxzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047
11 C :fxxx -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
12 C :fxyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
13 C :fxzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524
14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514
17 O :px -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687
18 O :px 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905
19 O :px 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332
20 O :px -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476
21 O :dxz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546
22 O :dxz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239
23 O :dxz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095
24 O :fxxx -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
25 O :fxyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
26 O :fxzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028
27 O :fxxx -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
28 O :fxyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
29 O :fxzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756
Orbital 8 9 10 11
1 C :px 0.0463 0.0000 0.0611 -1.0288
2 C :px -0.1948 -0.0000 0.0633 2.5295
3 C :px 0.9658 -0.0000 -0.0741 -11.7078
4 C :px 0.0125 -0.0000 0.4936 1.3373
5 C :dxz -0.8444 0.0000 0.5782 0.0090
6 C :dxz 5.1134 -0.0000 -3.6122 -0.1105
7 C :dxz -0.7774 0.0000 0.9790 0.0422
8 C :fxxx -0.0085 -0.0229 0.0035 0.0956
9 C :fxyy -0.0085 0.0687 0.0035 0.0956
10 C :fxzz -0.0014 0.0000 -0.0403 0.1010
11 C :fxxx -0.1002 0.2149 -0.0967 1.6986
12 C :fxyy -0.1002 -0.6446 -0.0967 1.6986
13 C :fxzz -0.1669 0.0000 0.3040 1.6528
14 C :g500 -0.4359 0.0005 0.2931 0.0061
15 C :g500 -0.4359 -0.0014 0.2931 0.0061
16 C :g500 -0.4312 0.0000 0.3052 0.0106
17 O :px -0.4041 0.0000 -0.5110 -0.0872
18 O :px -2.0941 -0.0000 -3.1032 -0.5190
19 O :px 7.7598 0.0000 11.4160 1.8755
20 O :px -0.7851 -0.0000 -1.6749 -0.2607
21 O :dxz 0.0317 0.0000 -0.0120 0.0042
22 O :dxz -0.0897 0.0000 0.0596 -0.0357
23 O :dxz 0.5997 -0.0000 0.1619 0.0797
24 O :fxxx -0.0329 -0.0010 -0.0508 -0.0064
25 O :fxyy -0.0329 0.0030 -0.0508 -0.0064
26 O :fxzz -0.0359 0.0000 -0.0391 -0.0046
27 O :fxxx -0.8929 0.0080 -1.2980 -0.2021
28 O :fxyy -0.8929 -0.0241 -1.2980 -0.2021
29 O :fxzz -0.8722 -0.0000 -1.3864 -0.2095
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284
2 C :py -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456
3 C :py 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740
4 C :py -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083
5 C :dyz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666
6 C :dyz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514
7 C :dyz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002
8 C :fxxy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
9 C :fyyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
10 C :fyzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047
11 C :fxxy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
12 C :fyyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
13 C :fyzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524
14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514
17 O :py -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687
18 O :py 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905
19 O :py 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332
20 O :py -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476
21 O :dyz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546
22 O :dyz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239
23 O :dyz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095
24 O :fxxy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
25 O :fyyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
26 O :fyzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028
27 O :fxxy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
28 O :fyyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
29 O :fyzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756
Orbital 8 9 10 11
1 C :py 0.0463 0.0000 0.0611 -1.0288
2 C :py -0.1948 -0.0000 0.0633 2.5295
3 C :py 0.9658 -0.0000 -0.0741 -11.7078
4 C :py 0.0125 -0.0000 0.4936 1.3373
5 C :dyz -0.8444 0.0000 0.5782 0.0090
6 C :dyz 5.1134 -0.0000 -3.6122 -0.1105
7 C :dyz -0.7774 -0.0000 0.9790 0.0422
8 C :fxxy -0.0085 0.0687 0.0035 0.0956
9 C :fyyy -0.0085 -0.0229 0.0035 0.0956
10 C :fyzz -0.0014 0.0000 -0.0403 0.1010
11 C :fxxy -0.1002 -0.6446 -0.0967 1.6986
12 C :fyyy -0.1002 0.2149 -0.0967 1.6986
13 C :fyzz -0.1669 0.0000 0.3040 1.6528
14 C :g500 -0.4359 -0.0014 0.2931 0.0061
15 C :g500 -0.4359 0.0005 0.2931 0.0061
16 C :g500 -0.4312 0.0000 0.3052 0.0106
17 O :py -0.4041 -0.0000 -0.5110 -0.0872
18 O :py -2.0941 -0.0000 -3.1032 -0.5190
19 O :py 7.7598 0.0000 11.4160 1.8755
20 O :py -0.7851 0.0000 -1.6749 -0.2607
21 O :dyz 0.0317 0.0000 -0.0120 0.0042
22 O :dyz -0.0897 -0.0000 0.0596 -0.0357
23 O :dyz 0.5997 -0.0000 0.1619 0.0797
24 O :fxxy -0.0329 0.0030 -0.0508 -0.0064
25 O :fyyy -0.0329 -0.0010 -0.0508 -0.0064
26 O :fyzz -0.0359 -0.0000 -0.0391 -0.0046
27 O :fxxy -0.8929 -0.0241 -1.2980 -0.2021
28 O :fyyy -0.8929 0.0080 -1.2980 -0.2021
29 O :fyzz -0.8722 -0.0000 -1.3864 -0.2095
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4016 -0.0652 -1.1513 0.1311 0.8776 2.5313 -0.2751
2 C :dxy 2.0740 0.3475 6.9538 -0.7788 -3.8593 -11.5419 1.2523
3 C :dxy -1.2997 -0.3475 -1.2256 0.2599 0.4051 1.0019 -0.2594
4 C :fxyz -0.0001 -0.0231 -0.0048 -0.1043 -0.0261 0.0168 -0.0131
5 C :fxyz -0.0051 0.2028 0.0712 1.0574 0.3153 -0.1506 -0.1492
6 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316
7 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316
8 C :g500 -0.1928 -0.0312 -0.5955 0.0633 0.3010 1.2789 -0.1062
9 O :dxy -0.0076 0.0798 -0.0065 -0.0177 0.0173 0.0049 -0.0163
10 O :dxy 0.0164 -0.2487 0.0343 0.0349 -0.2477 -0.0380 -0.9722
11 O :dxy -0.0443 1.0155 -0.0063 -0.5201 0.0245 0.0460 0.8058
12 O :fxyz 0.0017 -0.0009 0.0036 0.0045 -0.0778 0.0346 0.0156
13 O :fxyz -0.0018 -0.0021 -0.0316 -0.0652 0.9125 -0.4298 -0.1841
14 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361
15 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361
16 O :g500 -0.0030 0.0150 -0.0029 -0.0020 0.0017 0.0061 -0.0403
Orbital 8 9 10
1 C :dxy -0.0000 -0.1220 0.0068
2 C :dxy 0.0000 0.5603 0.0344
3 C :dxy -0.0000 0.0318 -0.0587
4 C :fxyz -0.0000 0.1592 1.1855
5 C :fxyz 0.0000 0.1077 -0.6387
6 C :g500 -0.2887 -0.1637 0.0145
7 C :g500 0.2887 -0.1637 0.0145
8 C :g500 -0.0000 0.5891 -0.1213
9 O :dxy 0.0000 -0.0164 -0.0338
10 O :dxy -0.0000 0.0764 0.0924
11 O :dxy 0.0000 -0.2051 0.1811
12 O :fxyz 0.0000 -0.0175 0.0023
13 O :fxyz 0.0000 0.4480 -0.1537
14 O :g500 -0.0012 -0.0118 -0.0169
15 O :g500 0.0012 -0.0118 -0.0169
16 O :g500 0.0000 0.0511 -0.0196
Total CPU time used in SIRIUS : 2.68 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 14:08:06 2020
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -113.0932967099862765
Iter. 1: Coupled cluster CC2 energy : -113.0871338031168420
Iter. 2: Coupled cluster CC2 energy : -113.1184421443695953
Iter. 3: Coupled cluster CC2 energy : -113.1519903645007332
Iter. 4: Coupled cluster CC2 energy : -113.1530279707328077
Iter. 5: Coupled cluster CC2 energy : -113.1512160173050603
Iter. 6: Coupled cluster CC2 energy : -113.1522407860107506
Iter. 7: Coupled cluster CC2 energy : -113.1521346825790886
Iter. 8: Coupled cluster CC2 energy : -113.1521064193936610
Iter. 9: Coupled cluster CC2 energy : -113.1521111668299824
Iter. 10: Coupled cluster CC2 energy : -113.1520992697642640
Iter. 11: Coupled cluster CC2 energy : -113.1520986535361146
Iter. 12: Coupled cluster CC2 energy : -113.1520952658607939
Iter. 13: Coupled cluster CC2 energy : -113.1520936637850667
Iter. 14: Coupled cluster CC2 energy : -113.1520931032634962
Iter. 15: Coupled cluster CC2 energy : -113.1520929498711183
Iter. 16: Coupled cluster CC2 energy : -113.1520929376785460
Iter. 17: Coupled cluster CC2 energy : -113.1520929463178362
CC2 energy converged to within 0.10D-07 is -113.152092946318
Final 2-norm of the CC vector function: 9.23275990D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5734392092
Total MP2 energy: -113.0932967100
Total CC2 energy: -113.1520929463
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2078778595 5.6566443029
2 0.2421231268 6.5885054305
3 0.4492377703 12.2243815698
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.944215086845233
@@ 1 2 -112.909969819478405
@@ 1 3 -112.702855175998906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6903 %
Double Excitation Contribution : 8.3097 %
||T1||/||T2|| : 3.3218
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 | 276 | | -0.660186 |
| 3 3 | 1 1 | 307 | | 0.660186 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.132764 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.067476 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.132764 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.067476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0052 %
Double Excitation Contribution : 13.9948 %
||T1||/||T2|| : 2.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.199919 |
| 2 2 | 1 1 | 276 | | 0.605059 |
| 3 3 | 1 1 | 307 | | 0.605059 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.134562 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.224795 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.134562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.185478
Printed all double excitations greater than 0.074819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9804 %
Double Excitation Contribution : 8.0196 %
||T1||/||T2|| : 3.3867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.811921 |
| 1 1 | 2 5 | 222 | | -0.389338 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | -0.066938 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.103359 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.103359 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.064427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9170
Printed all single excitations greater than 0.191813
Printed all double excitations greater than 0.056638
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1509276416 4.1069500443
2 0.1762689794 4.7965229219
3 0.3653761572 9.9423909936
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -113.001165304686651
@@ 1 2 -112.975823966947928
@@ 1 3 -112.786716789157580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8022 %
Double Excitation Contribution (+/-): 1.4419 % / 0.7559 %
||T1||/||T2|| : 6.6708
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 | 276 | | 0.678630 |
| 3 3 | 1 1 | 307 | | 0.678630 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.092431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3810 %
Double Excitation Contribution (+/-): 0.4571 % / 2.1619 %
||T1||/||T2|| : 6.0977
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 | 276 | | 0.679608 |
| 3 3 | 1 1 | 307 | | -0.679608 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.107390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1770 %
Double Excitation Contribution (+/-): 0.6046 % / 1.2184 %
||T1||/||T2|| : 7.3386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.501338 |
| 1 1 | 2 5 | 222 | | 0.633397 |
| 1 1 | 3 5 | 223 | | -0.529309 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.028224 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.027927 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.034922 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.028224 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.027927 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.034922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.027003
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2149414382 5.8488540571
2 0.4096720208 11.1477427592
3 0.4362974792 11.8722583356
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.937151508133852
@@ 2 2 -112.742420925475074
@@ 2 3 -112.715795467144048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4650 %
Double Excitation Contribution : 7.5350 %
||T1||/||T2|| : 3.5031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.937062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069946 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.107142 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.061313 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.127052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.192317
Printed all double excitations greater than 0.054900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4617 %
Double Excitation Contribution : 8.5383 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.551990 |
| 1 2 | 2 1 | 157 | | 0.591083 |
| 1 2 | 3 1 | 158 | | -0.380528 |
| 2 1 | 1 4 | 94 | | 0.309246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082678 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.061053 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.104124 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.084756 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.096891 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.077536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5904 %
Double Excitation Contribution : 12.4096 %
||T1||/||T2|| : 2.6567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.607127 |
| 2 1 | 1 4 | 94 | | -0.652569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.165992 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.139637 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.103000 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.091844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.187180
Printed all double excitations greater than 0.070454
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1700645344 4.6276913859
2 0.3411096669 9.2820662047
3 0.3866269785 10.5206552579
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.982028411921718
@@ 2 2 -112.810983279384658
@@ 2 3 -112.765465967819452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2748 %
Double Excitation Contribution (+/-): 0.5030 % / 1.2222 %
||T1||/||T2|| : 7.5475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.946219 |
| 2 1 | 2 5 | 126 | | -0.203418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039052 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.050789 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.038429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6541 %
Double Excitation Contribution (+/-): 0.8600 % / 2.4859 %
||T1||/||T2|| : 5.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.206005 |
| 2 1 | 1 4 | 94 | | -0.890689 |
| 2 1 | 2 4 | 95 | | 0.213582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.066036 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.063096 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.081189 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.039806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8079 %
Double Excitation Contribution (+/-): 0.5618 % / 1.6302 %
||T1||/||T2|| : 6.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.522145 |
| 1 2 | 2 1 | 157 | | 0.656023 |
| 1 2 | 3 1 | 158 | | -0.469328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | -0.040018 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | 0.031611 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | -0.035555 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.047617 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.036832 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.041692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029611
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2149414382 5.8488540571
2 0.4096720208 11.1477427592
3 0.4362974792 11.8722583356
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.937151508133837
@@ 3 2 -112.742420925475088
@@ 3 3 -112.715795467144048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4650 %
Double Excitation Contribution : 7.5350 %
||T1||/||T2|| : 3.5031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.937062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069946 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.127052 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.061313 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.107142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.192317
Printed all double excitations greater than 0.054900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4617 %
Double Excitation Contribution : 8.5383 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.551990 |
| 1 3 | 2 1 | 173 | | 0.591083 |
| 1 3 | 3 1 | 174 | | -0.380528 |
| 3 1 | 1 4 | 94 | | 0.309246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.061053 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082678 |
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.084756 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.104124 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.077536 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.096891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5904 %
Double Excitation Contribution : 12.4096 %
||T1||/||T2|| : 2.6567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.607127 |
| 3 1 | 1 4 | 94 | | -0.652569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.139637 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.165992 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.091844 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.103000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.187180
Printed all double excitations greater than 0.070454
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1700645344 4.6276913859
2 0.3411096669 9.2820662047
3 0.3866269785 10.5206552579
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.982028411921718
@@ 3 2 -112.810983279384658
@@ 3 3 -112.765465967819466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2748 %
Double Excitation Contribution (+/-): 0.5030 % / 1.2222 %
||T1||/||T2|| : 7.5475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.946219 |
| 3 1 | 2 5 | 126 | | -0.203418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038429 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.050789 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6541 %
Double Excitation Contribution (+/-): 0.8600 % / 2.4859 %
||T1||/||T2|| : 5.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.206005 |
| 3 1 | 1 4 | 94 | | -0.890689 |
| 3 1 | 2 4 | 95 | | 0.213582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.081189 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.066036 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.039806 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.063096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8079 %
Double Excitation Contribution (+/-): 0.5618 % / 1.6302 %
||T1||/||T2|| : 6.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.522145 |
| 1 3 | 2 1 | 173 | | 0.656023 |
| 1 3 | 3 1 | 174 | | -0.469328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | -0.035555 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | -0.040018 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.041692 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.047617 |
| 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | -0.031611 |
| 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.036832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029611
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1971150745 5.3637740263
2 0.2078787962 5.6566697920
3 0.5179340588 14.0937026707
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.954977871798093
@@ 4 2 -112.944214150136673
@@ 4 3 -112.634158887471614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1431 %
Double Excitation Contribution : 9.8569 %
||T1||/||T2|| : 3.0241
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 | 112 | | -0.654584 |
| 3 2 | 1 1 | 81 | | 0.654612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.118067 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.118067 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.118066 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.118068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.189887
Printed all double excitations greater than 0.062791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3748 %
Double Excitation Contribution : 11.6252 %
||T1||/||T2|| : 2.7572
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 | 112 | | 0.648124 |
| 3 2 | 1 1 | 81 | | 0.648154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.125941 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.125941 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.134742 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.134743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.188016
Printed all double excitations greater than 0.068191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5056 %
Double Excitation Contribution : 12.4944 %
||T1||/||T2|| : 2.6464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.635932 |
| 3 2 | 2 1 | 82 | | 0.636262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.145933 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.137018 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.136943 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.145850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.187089
Printed all double excitations greater than 0.070695
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1762658743 4.7964384282
2 0.1955182887 5.3203232734
3 0.5192476726 14.1294479192
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.975827072037291
@@ 4 2 -112.956574657634363
@@ 4 3 -112.632845273721017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3810 %
Double Excitation Contribution (+/-): 0.4571 % / 2.1619 %
||T1||/||T2|| : 6.0977
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 | 112 | | 0.679640 |
| 3 2 | 1 1 | 81 | | 0.679582 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.051388 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.051392 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.055998 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7824 %
Double Excitation Contribution (+/-): 0.5000 % / 2.7177 %
||T1||/||T2|| : 5.4844
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 | 112 | | 0.678422 |
| 3 2 | 1 1 | 81 | | -0.678411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.056391 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.056392 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065605 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.065603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6494 %
Double Excitation Contribution (+/-): 1.1840 % / 3.1666 %
||T1||/||T2|| : 4.6889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.667884 |
| 3 2 | 2 1 | 82 | | 0.668011 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.055326 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.074565 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.069909 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.055315 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.069895 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.074550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041716
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.1520929463178362
Iter. 1: Coupled cluster CCSD energy : -113.0097692314465831
Iter. 2: Coupled cluster CCSD energy : -113.0598520946944490
Iter. 3: Coupled cluster CCSD energy : -113.0751910467268289
Iter. 4: Coupled cluster CCSD energy : -113.0741024542261783
Iter. 5: Coupled cluster CCSD energy : -113.0729924843673047
Iter. 6: Coupled cluster CCSD energy : -113.0724771867891292
Iter. 7: Coupled cluster CCSD energy : -113.0721383135653468
Iter. 8: Coupled cluster CCSD energy : -113.0721279351489557
Iter. 9: Coupled cluster CCSD energy : -113.0721184751544115
Iter. 10: Coupled cluster CCSD energy : -113.0721215788991572
Iter. 11: Coupled cluster CCSD energy : -113.0721159884646170
Iter. 12: Coupled cluster CCSD energy : -113.0721167047810241
Iter. 13: Coupled cluster CCSD energy : -113.0721160812128403
Iter. 14: Coupled cluster CCSD energy : -113.0721159146878136
Iter. 15: Coupled cluster CCSD energy : -113.0721158627534351
Iter. 16: Coupled cluster CCSD energy : -113.0721159100791198
Iter. 17: Coupled cluster CCSD energy : -113.0721159047477897
CCSD energy converged to within 0.10D-07 is -113.072115904748
Final 2-norm of the CC vector function: 9.34693169D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5734392092
Total RSTAR energy: -113.1520929463
Total CCSD energy: -113.0721159047
+--------------------------------------------+
! 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: 118745
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 0.1556263446 4.2348082548
2 0.2675000249 7.2790459549
3 0.4710094567 12.8168192936
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.916489560196055
@@ 1 2 -112.804615879804871
@@ 1 3 -112.601106448017006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6801 %
Double Excitation Contribution : 8.3199 %
||T1||/||T2|| : 3.3195
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 | 276 | | -0.661357 |
| 3 3 | 1 1 | 307 | | 0.661357 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.136110 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.136110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3645 %
Double Excitation Contribution : 8.6355 %
||T1||/||T2|| : 3.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | -0.228608 |
| 1 1 | 3 5 | 223 | | 0.305100 |
| 2 2 | 1 1 | 276 | | 0.584648 |
| 3 3 | 1 1 | 307 | | 0.584648 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.117076 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.121951 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.117076 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.070951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.191170
Printed all double excitations greater than 0.058772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9055 %
Double Excitation Contribution : 9.0945 %
||T1||/||T2|| : 3.1616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.207442 |
| 1 1 | 1 5 | 221 | | 0.846882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | -0.063574 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.077121 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.077121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8810
Printed all single excitations greater than 0.190689
Printed all double excitations greater than 0.060314
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.1056971352 2.8761653556
2 0.1317983059 3.5864143399
3 0.3441925397 9.3659554399
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.966418769556924
@@ 1 2 -112.940317598853099
@@ 1 3 -112.727923365051282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3595 %
Double Excitation Contribution (+/-): 0.8365 % / 0.8040 %
||T1||/||T2|| : 7.7431
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 | 276 | | 0.680792 |
| 3 3 | 1 1 | 307 | | 0.680792 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.064467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9236 %
Double Excitation Contribution (+/-): 0.2679 % / 1.8086 %
||T1||/||T2|| : 6.8673
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 | 276 | | 0.682502 |
| 3 3 | 1 1 | 307 | | -0.682502 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.091011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4951 %
Double Excitation Contribution (+/-): 0.2893 % / 1.2156 %
||T1||/||T2|| : 8.0900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.496577 |
| 1 1 | 2 5 | 222 | | 0.585197 |
| 1 1 | 3 5 | 223 | | -0.590876 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.025471 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.024552 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.025471 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.024552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024535
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.1891670106 5.1474962041
2 0.3663447479 9.9687476878
3 0.4097118028 11.1488252815
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.882948894191671
@@ 2 2 -112.705771156869872
@@ 2 3 -112.662404101941476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6293 %
Double Excitation Contribution : 6.3707 %
||T1||/||T2|| : 3.8337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.940520 |
| 2 1 | 2 5 | 126 | | -0.197048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.068872 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.062612 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090222 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.052981 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.086419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193525
Printed all double excitations greater than 0.050480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8706 %
Double Excitation Contribution : 10.1294 %
||T1||/||T2|| : 2.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.501186 |
| 1 2 | 2 1 | 157 | | 0.583966 |
| 1 2 | 3 1 | 158 | | -0.481363 |
| 2 1 | 1 4 | 94 | | 0.222231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.109651 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.086476 |
| 2 1 1 1 | 13 16 3 5 | 75 236 | 53185 | 0.081465 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.083690 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.100088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.189600
Printed all double excitations greater than 0.063653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6810 %
Double Excitation Contribution : 34.3190 %
||T1||/||T2|| : 1.3834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.250733 |
| 1 2 | 3 1 | 158 | | -0.176407 |
| 2 1 | 1 4 | 94 | | -0.708902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.360669 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.167625 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.175456 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | 101342 | -0.144598 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.236145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.162088
Printed all double excitations greater than 0.117165
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1404417519 3.8216144695
2 0.3181657516 8.6577305088
3 0.3403790900 9.2621861953
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.931674152867501
@@ 2 2 -112.753950153164311
@@ 2 3 -112.731736814738909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5773 %
Double Excitation Contribution (+/-): 0.2427 % / 1.1800 %
||T1||/||T2|| : 8.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.949976 |
| 2 1 | 2 5 | 126 | | -0.215687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.024330 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.037950 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.040068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8081 %
Double Excitation Contribution (+/-): 0.3247 % / 2.8671 %
||T1||/||T2|| : 5.5072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.337165 |
| 1 2 | 2 1 | 157 | | 0.347418 |
| 1 2 | 3 1 | 158 | | -0.361082 |
| 2 1 | 1 4 | 94 | | -0.727948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.074714 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.039669 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.051414 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.064724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7652 %
Double Excitation Contribution (+/-): 0.3184 % / 2.9164 %
||T1||/||T2|| : 5.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.422405 |
| 1 2 | 2 1 | 157 | | 0.539990 |
| 1 2 | 3 1 | 158 | | -0.461808 |
| 2 1 | 1 4 | 94 | | 0.484689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.054880 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.049280 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.041123 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.045358 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.059190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.035971
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.1891670106 5.1474962041
2 0.3663447479 9.9687476878
3 0.4097118028 11.1488252815
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.882948894191671
@@ 3 2 -112.705771156869872
@@ 3 3 -112.662404101941476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6293 %
Double Excitation Contribution : 6.3707 %
||T1||/||T2|| : 3.8337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.940520 |
| 3 1 | 2 5 | 126 | | -0.197048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.068872 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.086419 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.052981 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090222 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.062612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193525
Printed all double excitations greater than 0.050480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8706 %
Double Excitation Contribution : 10.1294 %
||T1||/||T2|| : 2.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.501186 |
| 1 3 | 2 1 | 173 | | 0.583966 |
| 1 3 | 3 1 | 174 | | -0.481363 |
| 3 1 | 1 4 | 94 | | 0.222231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083690 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.109651 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.086476 |
| 3 1 1 1 | 12 40 3 5 | 74 260 | 58608 | 0.081465 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.100088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.189600
Printed all double excitations greater than 0.063653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6810 %
Double Excitation Contribution : 34.3190 %
||T1||/||T2|| : 1.3834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.250733 |
| 1 3 | 3 1 | 174 | | -0.176407 |
| 3 1 | 1 4 | 94 | | -0.708902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.175456 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.167625 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.360669 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.236145 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.144598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.162088
Printed all double excitations greater than 0.117165
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1404417519 3.8216144695
2 0.3181657516 8.6577305088
3 0.3403790900 9.2621861953
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.931674152867501
@@ 3 2 -112.753950153164325
@@ 3 3 -112.731736814738909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5773 %
Double Excitation Contribution (+/-): 0.2427 % / 1.1800 %
||T1||/||T2|| : 8.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.949976 |
| 3 1 | 2 5 | 126 | | -0.215687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.040068 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.037950 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.024330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8081 %
Double Excitation Contribution (+/-): 0.3247 % / 2.8671 %
||T1||/||T2|| : 5.5072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.337165 |
| 1 3 | 2 1 | 173 | | 0.347418 |
| 1 3 | 3 1 | 174 | | -0.361082 |
| 3 1 | 1 4 | 94 | | -0.727948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.074714 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.039669 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.064724 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.051414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7652 %
Double Excitation Contribution (+/-): 0.3184 % / 2.9164 %
||T1||/||T2|| : 5.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.422405 |
| 1 3 | 2 1 | 173 | | 0.539990 |
| 1 3 | 3 1 | 174 | | -0.461808 |
| 3 1 | 1 4 | 94 | | 0.484689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.049280 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.054880 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.041123 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.059190 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.045358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.035971
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.1524914103 4.1495023544
2 0.1556269234 4.2348240058
3 0.5211994951 14.1825597124
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.919624494448072
@@ 4 2 -112.916488981357062
@@ 4 3 -112.550916409603630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1170 %
Double Excitation Contribution : 8.8830 %
||T1||/||T2|| : 3.2027
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 | 112 | | -0.659313 |
| 3 2 | 1 1 | 81 | | 0.659313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.112289 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.112289 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.112289 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.112289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.190910
Printed all double excitations greater than 0.059609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2570 %
Double Excitation Contribution : 11.7430 %
||T1||/||T2|| : 2.7415
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 | 112 | | 0.648890 |
| 3 2 | 1 1 | 81 | | 0.648894 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.127052 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127051 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.140036 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.140037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.187890
Printed all double excitations greater than 0.068536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9528 %
Double Excitation Contribution : 9.0472 %
||T1||/||T2|| : 3.1707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.653754 |
| 3 2 | 2 1 | 82 | | 0.653893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.112847 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.081788 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.081771 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.112822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.190738
Printed all double excitations greater than 0.060157
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.1317981562 3.5864102658
2 0.1467319920 3.9927806113
3 0.5197623609 14.1434532993
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.940317748574060
@@ 4 2 -112.925383912706195
@@ 4 3 -112.552353543885587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9236 %
Double Excitation Contribution (+/-): 0.2679 % / 1.8085 %
||T1||/||T2|| : 6.8673
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 | 112 | | 0.682501 |
| 3 2 | 1 1 | 81 | | 0.682501 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.039956 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.039956 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051053 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1878 %
Double Excitation Contribution (+/-): 0.2539 % / 2.5583 %
||T1||/||T2|| : 5.8787
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 | 112 | | 0.681077 |
| 3 2 | 1 1 | 81 | | -0.681077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.047619 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.047619 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065799 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.065799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197168
Printed all double excitations greater than 0.033540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2042 %
Double Excitation Contribution (+/-): 0.3651 % / 2.4307 %
||T1||/||T2|| : 5.8965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.676129 |
| 3 2 | 2 1 | 82 | | 0.676231 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.056969 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.043958 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.043951 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.056961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033441
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.0721159047477897
Iter. 1: Coupled cluster CC3 energy : -113.1321379387557897
Iter. 2: Coupled cluster CC3 energy : -113.1239594372896704
Iter. 3: Coupled cluster CC3 energy : -113.1282560981030798
Iter. 4: Coupled cluster CC3 energy : -113.1307336698985040
Iter. 5: Coupled cluster CC3 energy : -113.1305953882227868
Iter. 6: Coupled cluster CC3 energy : -113.1307179472159987
Iter. 7: Coupled cluster CC3 energy : -113.1307568279217008
Iter. 8: Coupled cluster CC3 energy : -113.1307575463470698
Iter. 9: Coupled cluster CC3 energy : -113.1307584044334504
Iter. 10: Coupled cluster CC3 energy : -113.1307581775119218
Iter. 11: Coupled cluster CC3 energy : -113.1307588190633879
Iter. 12: Coupled cluster CC3 energy : -113.1307592677169538
Iter. 13: Coupled cluster CC3 energy : -113.1307593118063295
Iter. 14: Coupled cluster CC3 energy : -113.1307593920250554
Iter. 15: Coupled cluster CC3 energy : -113.1307593996323817
CC3 energy converged to within 0.10D-07 is -113.130759399632
Final 2-norm of the CC vector function: 1.04191338D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5734392092
Total RSTAR energy: -113.0721159047
Total CC3 energy: -113.1307593996
+--------------------------------------------+
! 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: 118745
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= 0.471009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1707135174 4.6453511113
2 0.2760536851 7.5118028886
3 0.3971972056 10.8082857699
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.960045882250171
@@ 1 2 -112.854705714503964
@@ 1 3 -112.733562193988206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2147 %
Double Excitation Contribution : 14.7853 %
||T1||/||T2|| : 2.4007
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 | 276 | | -0.637303 |
| 3 3 | 1 1 | 307 | | 0.637303 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.200526 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.099800 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.200526 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.099800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.184624
Printed all double excitations greater than 0.076903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8484 %
Double Excitation Contribution : 37.1516 %
||T1||/||T2|| : 1.3006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.179913 |
| 1 1 | 2 5 | 222 | | -0.260828 |
| 1 1 | 3 5 | 223 | | 0.301453 |
| 2 2 | 1 1 | 276 | | 0.433406 |
| 3 3 | 1 1 | 307 | | 0.433406 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.242386 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.126879 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.382868 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.242386 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.126879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.158554
Printed all double excitations greater than 0.121904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7815 %
Double Excitation Contribution : 77.2185 %
||T1||/||T2|| : 0.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.158411 |
| 1 1 | 2 5 | 222 | | 0.282711 |
| 1 1 | 3 5 | 223 | | -0.169569 |
| 2 2 | 2 1 | 277 | | 0.180605 |
| 3 3 | 2 1 | 308 | | 0.180605 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.562001 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.488777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8682
Printed all single excitations greater than 0.095460
Printed all double excitations greater than 0.175748
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= 0.397197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171746 4.673434
2 0.272606 7.417998
3 0.422179 11.488071
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= 0.422179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171407 4.664225
2 0.273468 7.441436
3 0.415128 11.296198
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= 0.415128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171507 4.666930
2 0.273200 7.434157
3 0.417246 11.353848
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= 0.417246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171478 4.666154
2 0.273278 7.436263
3 0.416622 11.336852
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= 0.416622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171482 4.666272
2 0.273256 7.435662
3 0.416808 11.341909
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= 0.416808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171481 4.666237
2 0.273261 7.435819
3 0.416757 11.340524
Converged root to diff. 0.000051 for root 3 in 7 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.714002799609119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7745 %
Double Excitation Contribution : 14.2255 %
||T1||/||T2|| : 2.4555
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 | 276 | | -0.639497 |
| 3 3 | 1 1 | 307 | | 0.639497 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.195214 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.097037 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.195214 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.097037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.185229
Printed all double excitations greater than 0.075433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0352 %
Double Excitation Contribution : 30.9648 %
||T1||/||T2|| : 1.4931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.179810 |
| 1 1 | 2 5 | 222 | | -0.256460 |
| 1 1 | 3 5 | 223 | | 0.302958 |
| 2 2 | 1 1 | 276 | | 0.469898 |
| 3 3 | 1 1 | 307 | | 0.469898 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.225982 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.115830 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.330605 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.225982 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.115830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.166175
Printed all double excitations greater than 0.111292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.9679 %
Double Excitation Contribution : 74.0321 %
||T1||/||T2|| : 0.5923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.244258 |
| 1 1 | 2 5 | 222 | | 0.326829 |
| 1 1 | 3 5 | 223 | | -0.175609 |
| 2 2 | 2 1 | 277 | | 0.146051 |
| 3 3 | 2 1 | 308 | | 0.146051 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.396117 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.634578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8942
Printed all single excitations greater than 0.101917
Printed all double excitations greater than 0.172084
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= 0.273261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173228 4.713784
2 0.270523 7.361294
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= 0.270523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173260 4.714644
2 0.270503 7.360762
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.860256358620830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9362 %
Double Excitation Contribution : 13.0638 %
||T1||/||T2|| : 2.5797
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 | 276 | | -0.644023 |
| 3 3 | 1 1 | 307 | | 0.644023 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.183894 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.090959 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.183894 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.090959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.186479
Printed all double excitations greater than 0.072288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3772 %
Double Excitation Contribution : 22.6228 %
||T1||/||T2|| : 1.8494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.178236 |
| 1 1 | 2 5 | 222 | | -0.247625 |
| 1 1 | 3 5 | 223 | | 0.301905 |
| 2 2 | 1 1 | 276 | | 0.517076 |
| 3 3 | 1 1 | 307 | | 0.517076 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.197138 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.097238 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.251441 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.197138 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.097238 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.114247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.175929
Printed all double excitations greater than 0.095127
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174255 4.741712
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174244 4.741423
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.956515303247329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5061 %
Double Excitation Contribution : 12.4939 %
||T1||/||T2|| : 2.6465
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 | 276 | | -0.646237 |
| 3 3 | 1 1 | 307 | | 0.646237 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.178157 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.087797 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.178157 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.087797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.187089
Printed all double excitations greater than 0.070693
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.344193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1317882733 3.5861413404
2 0.1541752962 4.1953232206
3 0.3399700338 9.2510552108
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.998971126286591
@@ 1 2 -112.976584103431037
@@ 1 3 -112.790789365789209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8771 %
Double Excitation Contribution (+/-): 2.1544 % / 0.9685 %
||T1||/||T2|| : 5.5697
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 | 276 | | 0.675600 |
| 3 3 | 1 1 | 307 | | 0.675600 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.119121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9341 %
Double Excitation Contribution (+/-): 0.3008 % / 3.7652 %
||T1||/||T2|| : 4.8574
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 | 276 | | 0.675446 |
| 3 3 | 1 1 | 307 | | -0.675446 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.151020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8688 %
Double Excitation Contribution (+/-): 0.3775 % / 1.7537 %
||T1||/||T2|| : 6.7766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.505863 |
| 1 1 | 2 5 | 222 | | 0.598438 |
| 1 1 | 3 5 | 223 | | -0.559595 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.032461 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.032461 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.029881 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.029881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197857
Printed all double excitations greater than 0.029197
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= 0.339970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131769 3.585614
2 0.154186 4.195624
3 0.340018 9.252368
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.790741113442621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8901 %
Double Excitation Contribution (+/-): 2.1418 % / 0.9680 %
||T1||/||T2|| : 5.5817
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 | 276 | | 0.675649 |
| 3 3 | 1 1 | 307 | | 0.675649 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.118692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9494 %
Double Excitation Contribution (+/-): 0.3005 % / 3.7501 %
||T1||/||T2|| : 4.8670
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 | 276 | | 0.675503 |
| 3 3 | 1 1 | 307 | | -0.675503 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.150622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.040252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8700 %
Double Excitation Contribution (+/-): 0.3772 % / 1.7528 %
||T1||/||T2|| : 6.7786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.505854 |
| 1 1 | 2 5 | 222 | | 0.598457 |
| 1 1 | 3 5 | 223 | | -0.559606 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.032446 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.032446 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.029880 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.029880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029189
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= 0.154186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131026 3.565408
2 0.154571 4.206081
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= 0.154571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131030 3.565517
2 0.154574 4.206171
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.976185450280994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3211 %
Double Excitation Contribution (+/-): 1.7167 % / 0.9622 %
||T1||/||T2|| : 6.0274
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 | 276 | | 0.677292 |
| 3 3 | 1 1 | 307 | | 0.677292 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.102773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4811 %
Double Excitation Contribution (+/-): 0.2976 % / 3.2213 %
||T1||/||T2|| : 5.2362
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 | 276 | | 0.677555 |
| 3 3 | 1 1 | 307 | | -0.677555 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.135335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037518
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130966 3.563770
Converged root to diff. 0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.999793263742134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3592 %
Double Excitation Contribution (+/-): 1.6794 % / 0.9614 %
||T1||/||T2|| : 6.0718
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 | 276 | | 0.677436 |
| 3 3 | 1 1 | 307 | | 0.677436 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.101280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032501
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.409712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1961584376 5.3377426116
2 0.3435678550 9.3489569053
3 0.3860011232 10.5036248681
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.934600962029748
@@ 2 2 -112.787191544605250
@@ 2 3 -112.744758276459038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8703 %
Double Excitation Contribution : 10.1297 %
||T1||/||T2|| : 2.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.925861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078133 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099729 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.122037 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.073842 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.128187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.189600
Printed all double excitations greater than 0.063654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3746 %
Double Excitation Contribution : 65.6254 %
||T1||/||T2|| : 0.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.132452 |
| 2 1 | 1 4 | 94 | | -0.527184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.555239 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.288429 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.170740 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.345956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.117260
Printed all double excitations greater than 0.162019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6417 %
Double Excitation Contribution : 19.3583 %
||T1||/||T2|| : 2.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.491497 |
| 1 2 | 2 1 | 157 | | 0.561831 |
| 1 2 | 3 1 | 158 | | -0.470797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.101293 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088479 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.110862 |
| 2 1 1 1 | 13 16 3 5 | 75 236 | 53185 | 0.092848 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.124029 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.160778 |
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | 0.111706 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.173592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.179601
Printed all double excitations greater than 0.087996
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= 0.386001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196329 5.342380
2 0.344838 9.383527
3 0.386165 10.508093
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= 0.386165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196327 5.342335
2 0.344828 9.383253
3 0.386164 10.508048
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.744595732629392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0171 %
Double Excitation Contribution : 9.9829 %
||T1||/||T2|| : 3.0028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.926607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078033 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.098646 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.120336 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.072003 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.127149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.189755
Printed all double excitations greater than 0.063192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9259 %
Double Excitation Contribution : 65.0741 %
||T1||/||T2|| : 0.7326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.137548 |
| 2 1 | 1 4 | 94 | | -0.529014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.551542 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.283370 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.174009 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.346169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.118196
Printed all double excitations greater than 0.161337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7144 %
Double Excitation Contribution : 19.2856 %
||T1||/||T2|| : 2.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.490858 |
| 1 2 | 2 1 | 157 | | 0.562596 |
| 1 2 | 3 1 | 158 | | -0.470382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.106437 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090112 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.109559 |
| 2 1 1 1 | 13 16 3 5 | 75 236 | 53185 | 0.092249 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.123157 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.157521 |
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | 0.110794 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.173846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.179682
Printed all double excitations greater than 0.087831
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= 0.344828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196634 5.350682
2 0.346907 9.439830
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= 0.346907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196617 5.350218
2 0.346806 9.437082
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= 0.346806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196618 5.350245
2 0.346812 9.437238
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.783947287399641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2365 %
Double Excitation Contribution : 9.7635 %
||T1||/||T2|| : 3.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.927713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077879 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096991 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.117768 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.069256 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.125543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.189986
Printed all double excitations greater than 0.062493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8357 %
Double Excitation Contribution : 64.1643 %
||T1||/||T2|| : 0.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.146175 |
| 1 2 | 2 1 | 157 | | -0.122802 |
| 2 1 | 1 4 | 94 | | -0.531525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.545630 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.275627 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.178860 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.345892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.119726
Printed all double excitations greater than 0.160205
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197761 5.381348
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197749 5.381032
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.933010093855231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8824 %
Double Excitation Contribution : 9.1176 %
||T1||/||T2|| : 3.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.930912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077341 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.091823 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.110194 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.061279 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.120403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190664
Printed all double excitations greater than 0.060391
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.340379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1469502142 3.9987187390
2 0.3003978311 8.1742407980
3 0.3463262063 9.4240154617
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.983809185406699
@@ 2 2 -112.830361568529426
@@ 2 3 -112.784433193327800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6050 %
Double Excitation Contribution (+/-): 0.4164 % / 1.9786 %
||T1||/||T2|| : 6.3838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.198639 |
| 2 1 | 1 5 | 125 | | 0.941108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.042163 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.060921 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.053310 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.038889 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9841 %
Double Excitation Contribution (+/-): 3.6263 % / 17.3896 %
||T1||/||T2|| : 1.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.802371 |
| 2 1 | 2 4 | 95 | | 0.184596 |
| 2 1 | 1 5 | 125 | | 0.266247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.168829 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.227877 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.136495 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.250764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.177746
Printed all double excitations greater than 0.091686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9307 %
Double Excitation Contribution (+/-): 2.9349 % / 18.1344 %
||T1||/||T2|| : 1.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.469494 |
| 1 2 | 2 1 | 157 | | 0.496704 |
| 1 2 | 3 1 | 158 | | -0.479829 |
| 2 1 | 1 4 | 94 | | -0.230977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.246506 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.139115 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.095766 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.105484 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.250831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.177686
Printed all double excitations greater than 0.091803
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= 0.346326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146889 3.997049
2 0.300167 8.167954
3 0.346186 9.420189
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= 0.346186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146890 3.997072
2 0.300168 8.167999
3 0.346187 9.420223
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.784572579768707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5989 %
Double Excitation Contribution (+/-): 0.4176 % / 1.9835 %
||T1||/||T2|| : 6.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.198833 |
| 2 1 | 1 5 | 125 | | 0.941048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.042256 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.061015 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.053443 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.038933 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8658 %
Double Excitation Contribution (+/-): 3.6642 % / 17.4700 %
||T1||/||T2|| : 1.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.801512 |
| 2 1 | 2 4 | 95 | | 0.184396 |
| 2 1 | 1 5 | 125 | | 0.267335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.169814 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.228828 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.136543 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.251251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.177613
Printed all double excitations greater than 0.091944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3538 %
Double Excitation Contribution (+/-): 3.0118 % / 18.6344 %
||T1||/||T2|| : 1.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.466957 |
| 1 2 | 2 1 | 157 | | 0.492897 |
| 1 2 | 3 1 | 158 | | -0.476868 |
| 2 1 | 1 4 | 94 | | -0.237708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.251128 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.141079 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.096281 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.106571 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.254360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.177035
Printed all double excitations greater than 0.093051
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= 0.300168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147356 4.009748
2 0.301867 8.214210
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= 0.301867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147343 4.009420
2 0.301811 8.212702
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.828948156209833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6433 %
Double Excitation Contribution (+/-): 0.4098 % / 1.9469 %
||T1||/||T2|| : 6.4368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.941488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.041570 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.060231 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.052509 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.038604 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7251 %
Double Excitation Contribution (+/-): 3.3749 % / 16.9001 %
||T1||/||T2|| : 1.9830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.807662 |
| 2 1 | 2 4 | 95 | | 0.185871 |
| 2 1 | 1 5 | 125 | | 0.259090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.162182 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.222167 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.136054 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.247616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.178578
Printed all double excitations greater than 0.090055
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148788 4.048734
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148782 4.048566
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.981977339440803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7708 %
Double Excitation Contribution (+/-): 0.3879 % / 1.8414 %
||T1||/||T2|| : 6.6226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.942772 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039573 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.057988 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.049749 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.037485 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029861
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.409712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1961584376 5.3377426116
2 0.3435678550 9.3489569053
3 0.3860011232 10.5036248681
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.934600962029748
@@ 3 2 -112.787191544605236
@@ 3 3 -112.744758276459024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8703 %
Double Excitation Contribution : 10.1297 %
||T1||/||T2|| : 2.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.925861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078133 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.128187 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.073842 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.122037 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.099729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.189600
Printed all double excitations greater than 0.063654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3746 %
Double Excitation Contribution : 65.6254 %
||T1||/||T2|| : 0.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.132452 |
| 3 1 | 1 4 | 94 | | -0.527184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.170740 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.288429 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.555239 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.345956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.117260
Printed all double excitations greater than 0.162019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6417 %
Double Excitation Contribution : 19.3583 %
||T1||/||T2|| : 2.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.491497 |
| 1 3 | 2 1 | 173 | | 0.561831 |
| 1 3 | 3 1 | 174 | | -0.470797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088479 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.101293 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.110862 |
| 3 1 1 1 | 12 40 3 5 | 74 260 | 58608 | 0.092848 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.124029 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.173592 |
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | 0.111706 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.160778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.179601
Printed all double excitations greater than 0.087996
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= 0.386001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196329 5.342380
2 0.344838 9.383527
3 0.386165 10.508093
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= 0.386165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196327 5.342335
2 0.344828 9.383253
3 0.386164 10.508048
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.744595732629378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0171 %
Double Excitation Contribution : 9.9829 %
||T1||/||T2|| : 3.0028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.926607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078033 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.127149 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.072003 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.120336 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.098646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.189755
Printed all double excitations greater than 0.063192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9259 %
Double Excitation Contribution : 65.0741 %
||T1||/||T2|| : 0.7326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.137548 |
| 3 1 | 1 4 | 94 | | -0.529014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.174009 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.283370 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.551542 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.346169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.118196
Printed all double excitations greater than 0.161337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7144 %
Double Excitation Contribution : 19.2856 %
||T1||/||T2|| : 2.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.490858 |
| 1 3 | 2 1 | 173 | | 0.562596 |
| 1 3 | 3 1 | 174 | | -0.470382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090112 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.106437 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.109559 |
| 3 1 1 1 | 12 40 3 5 | 74 260 | 58608 | 0.092249 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.123157 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.173846 |
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | 0.110794 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.157521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.179682
Printed all double excitations greater than 0.087831
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= 0.344828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196634 5.350682
2 0.346907 9.439830
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= 0.346907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196617 5.350218
2 0.346806 9.437082
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= 0.346806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196618 5.350245
2 0.346812 9.437238
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.783947287399627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2365 %
Double Excitation Contribution : 9.7635 %
||T1||/||T2|| : 3.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.927713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077879 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.125543 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.069256 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.117768 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.189986
Printed all double excitations greater than 0.062493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8357 %
Double Excitation Contribution : 64.1643 %
||T1||/||T2|| : 0.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.146175 |
| 1 3 | 2 1 | 173 | | -0.122802 |
| 3 1 | 1 4 | 94 | | -0.531525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.178860 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.275627 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.545630 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.345892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.119726
Printed all double excitations greater than 0.160205
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197761 5.381348
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197749 5.381032
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.933010093855231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8824 %
Double Excitation Contribution : 9.1176 %
||T1||/||T2|| : 3.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.930912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077341 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.120403 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.061279 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.110194 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.091823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190664
Printed all double excitations greater than 0.060391
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.340379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1469502142 3.9987187390
2 0.3003978311 8.1742407980
3 0.3463262063 9.4240154617
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.983809185406699
@@ 3 2 -112.830361568529440
@@ 3 3 -112.784433193327800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6050 %
Double Excitation Contribution (+/-): 0.4164 % / 1.9786 %
||T1||/||T2|| : 6.3838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.198639 |
| 3 1 | 1 5 | 125 | | 0.941108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.053310 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.060921 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038701 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.042163 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.038889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9841 %
Double Excitation Contribution (+/-): 3.6263 % / 17.3896 %
||T1||/||T2|| : 1.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.802371 |
| 3 1 | 2 4 | 95 | | 0.184596 |
| 3 1 | 1 5 | 125 | | 0.266247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.227877 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.168829 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.250764 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.136495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.177746
Printed all double excitations greater than 0.091686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9307 %
Double Excitation Contribution (+/-): 2.9349 % / 18.1344 %
||T1||/||T2|| : 1.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.469494 |
| 1 3 | 2 1 | 173 | | 0.496704 |
| 1 3 | 3 1 | 174 | | -0.479829 |
| 3 1 | 1 4 | 94 | | -0.230977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.095766 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.246506 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.139115 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.250831 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.105484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.177686
Printed all double excitations greater than 0.091803
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= 0.346326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146889 3.997049
2 0.300167 8.167954
3 0.346186 9.420189
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= 0.346186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146890 3.997072
2 0.300168 8.167999
3 0.346187 9.420223
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.784572579768692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5989 %
Double Excitation Contribution (+/-): 0.4176 % / 1.9835 %
||T1||/||T2|| : 6.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.198833 |
| 3 1 | 1 5 | 125 | | 0.941048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.053443 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.061015 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038775 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.042256 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.038933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8658 %
Double Excitation Contribution (+/-): 3.6642 % / 17.4700 %
||T1||/||T2|| : 1.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.801512 |
| 3 1 | 2 4 | 95 | | 0.184396 |
| 3 1 | 1 5 | 125 | | 0.267335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.228828 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.169814 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.251251 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.136543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.177613
Printed all double excitations greater than 0.091944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3538 %
Double Excitation Contribution (+/-): 3.0118 % / 18.6344 %
||T1||/||T2|| : 1.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.466957 |
| 1 3 | 2 1 | 173 | | 0.492897 |
| 1 3 | 3 1 | 174 | | -0.476868 |
| 3 1 | 1 4 | 94 | | -0.237708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.096281 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.251128 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.141079 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.254360 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.106571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.177035
Printed all double excitations greater than 0.093051
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= 0.300168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147356 4.009748
2 0.301867 8.214210
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= 0.301867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147343 4.009420
2 0.301811 8.212702
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.828948156209847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6433 %
Double Excitation Contribution (+/-): 0.4098 % / 1.9469 %
||T1||/||T2|| : 6.4368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.941488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.052509 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.060231 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038199 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.041570 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.038604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7251 %
Double Excitation Contribution (+/-): 3.3749 % / 16.9001 %
||T1||/||T2|| : 1.9830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.807662 |
| 3 1 | 2 4 | 95 | | 0.185871 |
| 3 1 | 1 5 | 125 | | 0.259090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.222167 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.162182 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.247616 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.136054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.178578
Printed all double excitations greater than 0.090055
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148788 4.048734
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148782 4.048566
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.981977339440803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7708 %
Double Excitation Contribution (+/-): 0.3879 % / 1.8414 %
||T1||/||T2|| : 6.6226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.942772 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.049749 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.057988 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036378 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039573 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.037485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029861
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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= 0.521199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1682415287 4.5780848783
2 0.1699247085 4.6238865303
3 0.4259589511 11.5909326769
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.962517870903483
@@ 4 2 -112.960834691113263
@@ 4 3 -112.704800448502539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5178 %
Double Excitation Contribution : 19.4822 %
||T1||/||T2|| : 2.0329
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 | 112 | | -0.619261 |
| 3 2 | 1 1 | 81 | | 0.619261 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.185297 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.185297 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.185297 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.185297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.179463
Printed all double excitations greater than 0.088277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7880 %
Double Excitation Contribution : 22.2120 %
||T1||/||T2|| : 1.8714
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 | 112 | | 0.608790 |
| 3 2 | 1 1 | 81 | | 0.608790 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.191421 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.191421 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.204035 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.204035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.176395
Printed all double excitations greater than 0.094259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2988 %
Double Excitation Contribution : 98.7012 %
||T1||/||T2|| : 0.1147
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 | 112 | | 0.047655 |
| 3 2 | 1 1 | 81 | | 0.047655 |
| 4 1 | 1 5 | 65 | | -0.080027 |
| 4 1 | 3 5 | 67 | | 0.031509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.910829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9174
Printed all single excitations greater than 0.022793
Printed all double excitations greater than 0.198697
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= 0.425959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169177 4.603529
2 0.171360 4.662930
3 0.432089 11.757748
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= 0.432089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169119 4.601957
2 0.171274 4.660599
3 0.431721 11.747730
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= 0.431721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169126 4.602153
2 0.171282 4.660815
3 0.431743 11.748334
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.699016059369427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1660 %
Double Excitation Contribution : 17.8340 %
||T1||/||T2|| : 2.1465
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 | 112 | | -0.625760 |
| 3 2 | 1 1 | 81 | | 0.625760 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.175253 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.175253 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.175253 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.175253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.181291
Printed all double excitations greater than 0.084461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2999 %
Double Excitation Contribution : 20.7001 %
||T1||/||T2|| : 1.9573
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 | 112 | | 0.614860 |
| 3 2 | 1 1 | 81 | | 0.614860 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.182736 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.182736 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.195685 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.195685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.178101
Printed all double excitations greater than 0.090995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2468 %
Double Excitation Contribution : 98.7532 %
||T1||/||T2|| : 0.1124
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 | 112 | | 0.042387 |
| 3 2 | 1 1 | 81 | | 0.042387 |
| 4 1 | 1 5 | 65 | | -0.083127 |
| 4 1 | 3 5 | 67 | | 0.032288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.912574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.022332
Printed all double excitations greater than 0.198749
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= 0.171282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171216 4.659035
2 0.174272 4.742191
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= 0.174272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171193 4.658397
2 0.174242 4.741375
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.956517066325688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0807 %
Double Excitation Contribution : 14.9193 %
||T1||/||T2|| : 2.3880
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 | 112 | | -0.637096 |
| 3 2 | 1 1 | 81 | | 0.637096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.156246 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.156246 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.156246 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.156246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.184478
Printed all double excitations greater than 0.077251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1021 %
Double Excitation Contribution : 17.8979 %
||T1||/||T2|| : 2.1418
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 | 112 | | 0.625964 |
| 3 2 | 1 1 | 81 | | 0.625964 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.165890 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.165890 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.179252 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.179252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.181220
Printed all double excitations greater than 0.084612
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171219 4.659095
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.959540796246799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1024 %
Double Excitation Contribution : 14.8976 %
||T1||/||T2|| : 2.3901
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 | 112 | | -0.637178 |
| 3 2 | 1 1 | 81 | | 0.637178 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.156105 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.156105 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.156105 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.156105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.184502
Printed all double excitations greater than 0.077195
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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= 0.519762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1540683742 4.1924137244
2 0.1635742681 4.4510822573
3 0.3798398086 10.3359669705
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.976691025452837
@@ 4 2 -112.967185131489757
@@ 4 3 -112.750919591017123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9949 %
Double Excitation Contribution (+/-): 0.3020 % / 4.7030 %
||T1||/||T2|| : 4.3566
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 | 112 | | 0.671803 |
| 3 2 | 1 1 | 81 | | 0.671802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.079257 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.079257 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.096120 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.096120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194931
Printed all double excitations greater than 0.044744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9012 %
Double Excitation Contribution (+/-): 0.3112 % / 5.7876 %
||T1||/||T2|| : 3.9239
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 | 112 | | 0.668992 |
| 3 2 | 1 1 | 81 | | -0.668992 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.085361 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.085361 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.108339 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.108339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193805
Printed all double excitations greater than 0.049392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0278 %
Double Excitation Contribution (+/-): 6.3464 % / 92.6257 %
||T1||/||T2|| : 0.1019
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 | 112 | | 0.070603 |
| 3 2 | 1 1 | 81 | | -0.070603 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.227412 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.872353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.020277
Printed all double excitations greater than 0.198970
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= 0.379840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154128 4.194024
2 0.164813 4.484792
3 0.388846 10.581030
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= 0.388846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154118 4.193752
2 0.164738 4.482758
3 0.388316 10.566629
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= 0.388316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154111 4.193564
2 0.164733 4.482600
3 0.388348 10.567483
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.742411529833674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7516 %
Double Excitation Contribution (+/-): 0.3015 % / 3.9470 %
||T1||/||T2|| : 4.7474
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 | 112 | | 0.674740 |
| 3 2 | 1 1 | 81 | | 0.674740 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.069503 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.069503 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.086489 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.086489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6829 %
Double Excitation Contribution (+/-): 0.3057 % / 5.0115 %
||T1||/||T2|| : 4.2198
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 | 112 | | 0.672053 |
| 3 2 | 1 1 | 81 | | -0.672053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.076301 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.076301 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.099746 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.099746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8601 %
Double Excitation Contribution (+/-): 6.5388 % / 92.6011 %
||T1||/||T2|| : 0.0931
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 | 112 | | 0.064575 |
| 3 2 | 1 1 | 81 | | -0.064575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.231167 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.871883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9066
Printed all single excitations greater than 0.018548
Printed all double excitations greater than 0.199138
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= 0.164733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154541 4.205269
2 0.166407 4.528160
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= 0.166407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154555 4.205668
2 0.166420 4.528513
Converged root to diff. -0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.964339619056247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4574 %
Double Excitation Contribution (+/-): 0.2980 % / 3.2446 %
||T1||/||T2|| : 5.2181
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 | 112 | | 0.677466 |
| 3 2 | 1 1 | 81 | | 0.677466 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.059665 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.059665 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.076365 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.076365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4574 %
Double Excitation Contribution (+/-): 0.2975 % / 4.2451 %
||T1||/||T2|| : 4.5841
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 | 112 | | 0.675072 |
| 3 2 | 1 1 | 81 | | -0.675072 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.066800 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.066800 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.090329 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.090329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042627
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154564 4.205891
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.976195735641696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4797 %
Double Excitation Contribution (+/-): 0.2977 % / 3.2226 %
||T1||/||T2|| : 5.2352
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 | 112 | | 0.677549 |
| 3 2 | 1 1 | 81 | | 0.677549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.059326 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.059326 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.076038 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.076038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037525
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5734392092
Total MP2 energy: -113.0932967100
Total CC2 energy: -113.1520929463
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2078779 | 5.65664 | 45623.916 | 91.69 |
| ^1A1 | 2 | 0.2421231 | 6.58851 | 53139.884 | 86.01 |
| ^1A1 | 3 | 0.4492378 | 12.22438 | 98596.293 | 91.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1509276 | 4.10695 | 33124.788 | 97.80 |
| ^3A1 | 2 | 0.1762690 | 4.79652 | 38686.569 | 97.38 |
| ^3A1 | 3 | 0.3653762 | 9.94239 | 80190.797 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2149414 | 5.84885 | 47174.192 | 92.46 |
| ^1B1 | 2 | 0.4096720 | 11.14774 | 89912.615 | 91.46 |
| ^1B1 | 3 | 0.4362975 | 11.87226 | 95756.228 | 87.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1700645 | 4.62769 | 37324.851 | 98.27 |
| ^3B1 | 2 | 0.3411097 | 9.28207 | 74864.918 | 96.65 |
| ^3B1 | 3 | 0.3866270 | 10.52066 | 84854.813 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2149414 | 5.84885 | 47174.192 | 92.46 |
| ^1B2 | 2 | 0.4096720 | 11.14774 | 89912.615 | 91.46 |
| ^1B2 | 3 | 0.4362975 | 11.87226 | 95756.228 | 87.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1700645 | 4.62769 | 37324.851 | 98.27 |
| ^3B2 | 2 | 0.3411097 | 9.28207 | 74864.918 | 96.65 |
| ^3B2 | 3 | 0.3866270 | 10.52066 | 84854.813 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1971151 | 5.36377 | 43261.758 | 90.14 |
| ^1A2 | 2 | 0.2078788 | 5.65667 | 45624.122 | 88.37 |
| ^1A2 | 3 | 0.5179341 | 14.09370 | 113673.386 | 87.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1762659 | 4.79644 | 38685.887 | 97.38 |
| ^3A2 | 2 | 0.1955183 | 5.32032 | 42911.304 | 96.78 |
| ^3A2 | 3 | 0.5192477 | 14.12945 | 113961.690 | 95.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9442150868
2 ^1A1 -112.9099698195
3 ^1A1 -112.7028551760
1 ^3A1 -113.0011653047
2 ^3A1 -112.9758239669
3 ^3A1 -112.7867167892
1 ^1B1 -112.9371515081
2 ^1B1 -112.7424209255
3 ^1B1 -112.7157954671
1 ^3B1 -112.9820284119
2 ^3B1 -112.8109832794
3 ^3B1 -112.7654659678
1 ^1B2 -112.9371515081
2 ^1B2 -112.7424209255
3 ^1B2 -112.7157954671
1 ^3B2 -112.9820284119
2 ^3B2 -112.8109832794
3 ^3B2 -112.7654659678
1 ^1A2 -112.9549778718
2 ^1A2 -112.9442141501
3 ^1A2 -112.6341588875
1 ^3A2 -112.9758270720
2 ^3A2 -112.9565746576
3 ^3A2 -112.6328452737
Total SCF energy: -112.5734392092
Total RSTAR energy: -113.1520929463
Total CCSD energy: -113.0721159047
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1556263 | 4.23481 | 34156.034 | 91.68 |
| ^1A1 | 2 | 0.2675000 | 7.27905 | 58709.469 | 91.36 |
| ^1A1 | 3 | 0.4710095 | 12.81682 | 103374.626 | 90.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1056971 | 2.87617 | 23197.840 | 98.36 |
| ^3A1 | 2 | 0.1317983 | 3.58641 | 28926.384 | 97.92 |
| ^3A1 | 3 | 0.3441925 | 9.36596 | 75541.530 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1891670 | 5.14750 | 41517.360 | 93.63 |
| ^1B1 | 2 | 0.3663447 | 9.96875 | 80403.378 | 89.87 |
| ^1B1 | 3 | 0.4097118 | 11.14883 | 89921.346 | 65.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1404418 | 3.82161 | 30823.401 | 98.58 |
| ^3B1 | 2 | 0.3181658 | 8.65773 | 69829.310 | 96.81 |
| ^3B1 | 3 | 0.3403791 | 9.26219 | 74704.575 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1891670 | 5.14750 | 41517.360 | 93.63 |
| ^1B2 | 2 | 0.3663447 | 9.96875 | 80403.378 | 89.87 |
| ^1B2 | 3 | 0.4097118 | 11.14883 | 89921.346 | 65.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1404418 | 3.82161 | 30823.401 | 98.58 |
| ^3B2 | 2 | 0.3181658 | 8.65773 | 69829.310 | 96.81 |
| ^3B2 | 3 | 0.3403791 | 9.26219 | 74704.575 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1524914 | 4.14950 | 33467.996 | 91.12 |
| ^1A2 | 2 | 0.1556269 | 4.23482 | 34156.161 | 88.26 |
| ^1A2 | 3 | 0.5211995 | 14.18256 | 114390.066 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1317982 | 3.58641 | 28926.351 | 97.92 |
| ^3A2 | 2 | 0.1467320 | 3.99278 | 32203.950 | 97.19 |
| ^3A2 | 3 | 0.5197624 | 14.14345 | 114074.651 | 97.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9164895602
2 ^1A1 -112.8046158798
3 ^1A1 -112.6011064480
1 ^3A1 -112.9664187696
2 ^3A1 -112.9403175989
3 ^3A1 -112.7279233651
1 ^1B1 -112.8829488942
2 ^1B1 -112.7057711569
3 ^1B1 -112.6624041019
1 ^3B1 -112.9316741529
2 ^3B1 -112.7539501532
3 ^3B1 -112.7317368147
1 ^1B2 -112.8829488942
2 ^1B2 -112.7057711569
3 ^1B2 -112.6624041019
1 ^3B2 -112.9316741529
2 ^3B2 -112.7539501532
3 ^3B2 -112.7317368147
1 ^1A2 -112.9196244944
2 ^1A2 -112.9164889814
3 ^1A2 -112.5509164096
1 ^3A2 -112.9403177486
2 ^3A2 -112.9253839127
3 ^3A2 -112.5523535439
Total SCF energy: -112.5734392092
Total RSTAR energy: -113.0721159047
Total CC3 energy: -113.1307593996
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1742441 | 4.74142 | 38242.158 | 87.51 |
| ^1A1 | 2 | 0.2705030 | 7.36076 | 59368.555 | 77.38 |
| ^1A1 | 3 | 0.4167566 | 11.34052 | 91467.500 | 25.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1309661 | 3.56377 | 28743.744 | 97.36 |
| ^3A1 | 2 | 0.1545739 | 4.20617 | 33925.060 | 96.48 |
| ^3A1 | 3 | 0.3400183 | 9.25237 | 74625.387 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1977493 | 5.38103 | 43400.956 | 90.88 |
| ^1B1 | 2 | 0.3468121 | 9.43724 | 76116.460 | 35.84 |
| ^1B1 | 3 | 0.3861637 | 10.50805 | 84753.128 | 80.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1487821 | 4.04857 | 32653.888 | 97.77 |
| ^3B1 | 2 | 0.3018112 | 8.21270 | 66239.911 | 79.73 |
| ^3B1 | 3 | 0.3461868 | 9.42022 | 75979.224 | 78.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1977493 | 5.38103 | 43400.956 | 90.88 |
| ^1B2 | 2 | 0.3468121 | 9.43724 | 76116.460 | 35.84 |
| ^1B2 | 3 | 0.3861637 | 10.50805 | 84753.128 | 80.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1487821 | 4.04857 | 32653.888 | 97.77 |
| ^3B2 | 2 | 0.3018112 | 8.21270 | 66239.911 | 79.73 |
| ^3B2 | 3 | 0.3461868 | 9.42022 | 75979.224 | 78.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1712186 | 4.65910 | 37578.140 | 85.10 |
| ^1A2 | 2 | 0.1742423 | 4.74138 | 38241.772 | 82.10 |
| ^1A2 | 3 | 0.4317433 | 11.74833 | 94756.710 | 1.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1545637 | 4.20589 | 33922.803 | 96.48 |
| ^3A2 | 2 | 0.1664198 | 4.52851 | 36524.920 | 95.46 |
| ^3A2 | 3 | 0.3883479 | 10.56748 | 85232.505 | 0.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9565153032
2 ^1A1 -112.8602563586
3 ^1A1 -112.7140027996
1 ^3A1 -112.9997932637
2 ^3A1 -112.9761854503
3 ^3A1 -112.7907411134
1 ^1B1 -112.9330100939
2 ^1B1 -112.7839472874
3 ^1B1 -112.7445957326
1 ^3B1 -112.9819773394
2 ^3B1 -112.8289481562
3 ^3B1 -112.7845725798
1 ^1B2 -112.9330100939
2 ^1B2 -112.7839472874
3 ^1B2 -112.7445957326
1 ^3B2 -112.9819773394
2 ^3B2 -112.8289481562
3 ^3B2 -112.7845725798
1 ^1A2 -112.9595407962
2 ^1A2 -112.9565170663
3 ^1A2 -112.6990160594
1 ^3A2 -112.9761957356
2 ^3A2 -112.9643396191
3 ^3A2 -112.7424115298
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 147859.356 37160.811
Date and time (Linux) : Thu Jan 23 00:27:27 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 41 hours 4 minutes 27 seconds
Total wall time used in DALTON: 10 hours 19 minutes 23 seconds
Date and time (Linux) : Thu Jan 23 00:27:27 2020
Host name : nazare066.cluster
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